3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 158853935) has the molecular formula C82H80F4N16O11 and a molecular weight of 1541.63 g/mol. Its IUPAC name is 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name	3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID	158853935
Molecular Formula	C82H80F4N16O11
Molecular Weight	1541.63 g/mol
Exact Mass	1540.61
IUPAC Name	3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILES	C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Nc4cc5ccccc5o4)cc3)n2)C1
InChI	InChI=1S/C29H30N6O4.C27H25F4N5O4.C26H25N5O3/c1-4-26(36)34-13-7-9-20(16-34)35-17-21(28(30)37)27(32-35)19-11-12-22(25(15-19)39-3)31-29(38)24-14-18-8-5-6-10-23(18)33(24)2;1-3-23(37)35-10-4-5-17(13-35)36-14-19(25(32)38)24(34-36)15-6-9-21(22(11-15)40-2)33-26(39)18-8-7-16(12-20(18)28)27(29,30)31;1-2-24(32)30-13-5-7-20(15-30)31-16-21(26(27)33)25(29-31)17-9-11-19(12-10-17)28-23-14-18-6-3-4-8-22(18)34-23/h4-6,8,10-12,14-15,17,20H,1,7,9,13,16H2,2-3H3,(H2,30,37)(H,31,38);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39);2-4,6,8-12,14,16,20,28H,1,5,7,13,15H2,(H2,27,33)/t20-;17-;20-/m111/s1
InChIKey	IZUMMMLNUOAHRL-ZYGCJXDNSA-N
XLogP	12.66
TPSA	350.42 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	20
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.63
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 158853935) is 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Nc4cc5ccccc5o4)cc3)n2)C1.

What is the InChIKey of 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is IZUMMMLNUOAHRL-ZYGCJXDNSA-N. The full InChI is InChI=1S/C29H30N6O4.C27H25F4N5O4.C26H25N5O3/c1-4-26(36)34-13-7-9-20(16-34)35-17-21(28(30)37)27(32-35)19-11-12-22(25(15-19)39-3)31-29(38)24-14-18-8-5-6-10-23(18)33(24)2;1-3-23(37)35-10-4-5-17(13-35)36-14-19(25(32)38)24(34-36)15-6-9-21(22(11-15)40-2)33-26(39)18-8-7-16(12-20(18)28)27(29,30)31;1-2-24(32)30-13-5-7-20(15-30)31-16-21(26(27)33)25(29-31)17-9-11-19(12-10-17)28-23-14-18-6-3-4-8-22(18)34-23/h4-6,8,10-12,14-15,17,20H,1,7,9,13,16H2,2-3H3,(H2,30,37)(H,31,38);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39);2-4,6,8-12,14,16,20,28H,1,5,7,13,15H2,(H2,27,33)/t20-;17-;20-/m111/s1.

What are the key properties of 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?

Where does this data come from?

All data for 3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158853935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).