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

C30H31F2N7O4 — CID 168852221

IUPACN-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-n1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cc1=O
InChIInChI=1S/C30H31F2N7O4/c1-15(2)39-22(5-9-33-39)28(41)35-26(25-19-12-20(31)21(32)13-23(19)43-14-30(25)7-8-30)29(42)34-18-6-10-38(24(40)11-18)27-16(3)36-37-17(27)4/h5-6,9-13,15,25-26H,7-8,14H2,1-4H3,(H,34,42)(H,35,41)(H,36,37)/t25?,26-/m0/s1
InChIKeyLFZADSNVNVKIQV-AMVUTOCUSA-N
MW591.62 g/mol
LogP3.93
Rot. Bonds7

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

N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 168852221) has the molecular formula C30H31F2N7O4 and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID168852221
Molecular FormulaC30H31F2N7O4
Molecular Weight591.62 g/mol
Exact Mass591.24
IUPAC NameN-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-n1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cc1=O
InChIInChI=1S/C30H31F2N7O4/c1-15(2)39-22(5-9-33-39)28(41)35-26(25-19-12-20(31)21(32)13-23(19)43-14-30(25)7-8-30)29(42)34-18-6-10-38(24(40)11-18)27-16(3)36-37-17(27)4/h5-6,9-13,15,25-26H,7-8,14H2,1-4H3,(H,34,42)(H,35,41)(H,36,37)/t25?,26-/m0/s1
InChIKeyLFZADSNVNVKIQV-AMVUTOCUSA-N
XLogP3.93
TPSA135.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-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-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 168852221) is N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-n1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cc1=O.
What is the InChIKey of N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is LFZADSNVNVKIQV-AMVUTOCUSA-N. The full InChI is InChI=1S/C30H31F2N7O4/c1-15(2)39-22(5-9-33-39)28(41)35-26(25-19-12-20(31)21(32)13-23(19)43-14-30(25)7-8-30)29(42)34-18-6-10-38(24(40)11-18)27-16(3)36-37-17(27)4/h5-6,9-13,15,25-26H,7-8,14H2,1-4H3,(H,34,42)(H,35,41)(H,36,37)/t25?,26-/m0/s1.
What are the key properties of N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 591.62 g/mol, XLogP of 3.93, 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-[[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-4-pyridinyl]amino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 168852221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).