N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C30H29F2N5O4 — CID 170021698

IUPACN-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc(C2=C(C)CN=C2C)cc1)C1c2c(F)ccc(F)c2OCC12CC2
InChIInChI=1S/C30H29F2N5O4/c1-4-21-25(37-41-36-21)28(38)35-26(24-23-19(31)9-10-20(32)27(23)40-14-30(24)11-12-30)29(39)34-18-7-5-17(6-8-18)22-15(2)13-33-16(22)3/h5-10,24,26H,4,11-14H2,1-3H3,(H,34,39)(H,35,38)/t24?,26-/m0/s1
InChIKeyLCVUZAYUYIEHQR-JKGBFCRXSA-N
MW561.59 g/mol
LogP4.85
Rot. Bonds7

About N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170021698) has the molecular formula C30H29F2N5O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID170021698
Molecular FormulaC30H29F2N5O4
Molecular Weight561.59 g/mol
Exact Mass561.22
IUPAC NameN-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc(C2=C(C)CN=C2C)cc1)C1c2c(F)ccc(F)c2OCC12CC2
InChIInChI=1S/C30H29F2N5O4/c1-4-21-25(37-41-36-21)28(38)35-26(24-23-19(31)9-10-20(32)27(23)40-14-30(24)11-12-30)29(39)34-18-7-5-17(6-8-18)22-15(2)13-33-16(22)3/h5-10,24,26H,4,11-14H2,1-3H3,(H,34,39)(H,35,38)/t24?,26-/m0/s1
InChIKeyLCVUZAYUYIEHQR-JKGBFCRXSA-N
XLogP4.85
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 170021698) is N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc(C2=C(C)CN=C2C)cc1)C1c2c(F)ccc(F)c2OCC12CC2.
What is the InChIKey of N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is LCVUZAYUYIEHQR-JKGBFCRXSA-N. The full InChI is InChI=1S/C30H29F2N5O4/c1-4-21-25(37-41-36-21)28(38)35-26(24-23-19(31)9-10-20(32)27(23)40-14-30(24)11-12-30)29(39)34-18-7-5-17(6-8-18)22-15(2)13-33-16(22)3/h5-10,24,26H,4,11-14H2,1-3H3,(H,34,39)(H,35,38)/t24?,26-/m0/s1.
What are the key properties of N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170021698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).