N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide

C29H29FN6O4 — CID 168852089

IUPACN-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)nc1)C1c2ccc(F)cc2OCC12CC2
InChIInChI=1S/C29H29FN6O4/c1-4-21-20(13-40-36-21)27(37)33-26(25-19-7-5-17(30)11-23(19)39-14-29(25)9-10-29)28(38)32-18-6-8-22(31-12-18)24-15(2)34-35-16(24)3/h5-8,11-13,25-26H,4,9-10,14H2,1-3H3,(H,32,38)(H,33,37)(H,34,35)/t25?,26-/m0/s1
InChIKeyCUDSCWCGUKEQJS-AMVUTOCUSA-N
MW544.59 g/mol
LogP4.47
Rot. Bonds7

About N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide

N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 168852089) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
PubChem CID168852089
Molecular FormulaC29H29FN6O4
Molecular Weight544.59 g/mol
Exact Mass544.22
IUPAC NameN-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)nc1)C1c2ccc(F)cc2OCC12CC2
InChIInChI=1S/C29H29FN6O4/c1-4-21-20(13-40-36-21)27(37)33-26(25-19-7-5-17(30)11-23(19)39-14-29(25)9-10-29)28(38)32-18-6-8-22(31-12-18)24-15(2)34-35-16(24)3/h5-8,11-13,25-26H,4,9-10,14H2,1-3H3,(H,32,38)(H,33,37)(H,34,35)/t25?,26-/m0/s1
InChIKeyCUDSCWCGUKEQJS-AMVUTOCUSA-N
XLogP4.47
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 168852089) is N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)nc1)C1c2ccc(F)cc2OCC12CC2.
What is the InChIKey of N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The InChIKey is CUDSCWCGUKEQJS-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H29FN6O4/c1-4-21-20(13-40-36-21)27(37)33-26(25-19-7-5-17(30)11-23(19)39-14-29(25)9-10-29)28(38)32-18-6-8-22(31-12-18)24-15(2)34-35-16(24)3/h5-8,11-13,25-26H,4,9-10,14H2,1-3H3,(H,32,38)(H,33,37)(H,34,35)/t25?,26-/m0/s1.
What are the key properties of N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 168852089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).