N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C29H37F4N5O4 — CID 166470556

IUPACN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C29H37F4N5O4/c1-15(2)38-22(10-11-34-38)26(39)36-25(24(17-6-7-17)18-8-9-18)27(40)35-21-13-23(42-5)19(12-20(21)30)16(3)28(41)37(4)14-29(31,32)33/h10-13,15-18,24-25H,6-9,14H2,1-5H3,(H,35,40)(H,36,39)/t16?,25-/m0/s1
InChIKeyZHLAFGCSKKOICS-JIKORUOASA-N
MW595.64 g/mol
LogP4.91
Rot. Bonds12

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470556) has the molecular formula C29H37F4N5O4 and a molecular weight of 595.64 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID166470556
Molecular FormulaC29H37F4N5O4
Molecular Weight595.64 g/mol
Exact Mass595.28
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C29H37F4N5O4/c1-15(2)38-22(10-11-34-38)26(39)36-25(24(17-6-7-17)18-8-9-18)27(40)35-21-13-23(42-5)19(12-20(21)30)16(3)28(41)37(4)14-29(31,32)33/h10-13,15-18,24-25H,6-9,14H2,1-5H3,(H,35,40)(H,36,39)/t16?,25-/m0/s1
InChIKeyZHLAFGCSKKOICS-JIKORUOASA-N
XLogP4.91
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470556) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is COc1cc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is ZHLAFGCSKKOICS-JIKORUOASA-N. The full InChI is InChI=1S/C29H37F4N5O4/c1-15(2)38-22(10-11-34-38)26(39)36-25(24(17-6-7-17)18-8-9-18)27(40)35-21-13-23(42-5)19(12-20(21)30)16(3)28(41)37(4)14-29(31,32)33/h10-13,15-18,24-25H,6-9,14H2,1-5H3,(H,35,40)(H,36,39)/t16?,25-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 595.64 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).