N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

C29H28F3N7O4 — CID 168852048

IUPACN-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cc1F
InChIInChI=1S/C29H28F3N7O4/c1-12(2)23-26(39-43-38-23)28(41)35-25(22-16-8-17(30)18(31)9-20(16)42-11-29(22)5-6-29)27(40)34-15-7-19(32)24(33-10-15)21-13(3)36-37-14(21)4/h7-10,12,22,25H,5-6,11H2,1-4H3,(H,34,40)(H,35,41)(H,36,37)/t22?,25-/m0/s1
InChIKeyAEXXFAKTGVPSNI-TUXUZCGSSA-N
MW595.58 g/mol
LogP4.71
Rot. Bonds7

About N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 168852048) has the molecular formula C29H28F3N7O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
PubChem CID168852048
Molecular FormulaC29H28F3N7O4
Molecular Weight595.58 g/mol
Exact Mass595.22
IUPAC NameN-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cc1F
InChIInChI=1S/C29H28F3N7O4/c1-12(2)23-26(39-43-38-23)28(41)35-25(22-16-8-17(30)18(31)9-20(16)42-11-29(22)5-6-29)27(40)34-15-7-19(32)24(33-10-15)21-13(3)36-37-14(21)4/h7-10,12,22,25H,5-6,11H2,1-4H3,(H,34,40)(H,35,41)(H,36,37)/t22?,25-/m0/s1
InChIKeyAEXXFAKTGVPSNI-TUXUZCGSSA-N
XLogP4.71
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (CID 168852048) is N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cc1F.
What is the InChIKey of N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is AEXXFAKTGVPSNI-TUXUZCGSSA-N. The full InChI is InChI=1S/C29H28F3N7O4/c1-12(2)23-26(39-43-38-23)28(41)35-25(22-16-8-17(30)18(31)9-20(16)42-11-29(22)5-6-29)27(40)34-15-7-19(32)24(33-10-15)21-13(3)36-37-14(21)4/h7-10,12,22,25H,5-6,11H2,1-4H3,(H,34,40)(H,35,41)(H,36,37)/t22?,25-/m0/s1.
What are the key properties of N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 595.58 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 168852048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).