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

C30H30F2N6O5 — CID 170024257

IUPACN-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide
SMILESCOCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)nc1)C1c2cc(F)c(F)cc2OCC12CC2
InChIInChI=1S/C30H30F2N6O5/c1-15-25(16(2)37-36-15)23-5-4-17(12-33-23)34-29(40)27(35-28(39)19-13-43-38-22(19)6-9-41-3)26-18-10-20(31)21(32)11-24(18)42-14-30(26)7-8-30/h4-5,10-13,26-27H,6-9,14H2,1-3H3,(H,34,40)(H,35,39)(H,36,37)/t26?,27-/m0/s1
InChIKeyXDEISXNVTOZEOL-GEVKEYJPSA-N
MW592.60 g/mol
LogP4.24
Rot. Bonds9

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

N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide (PubChem CID 170024257) has the molecular formula C30H30F2N6O5 and a molecular weight of 592.60 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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide
PubChem CID170024257
Molecular FormulaC30H30F2N6O5
Molecular Weight592.60 g/mol
Exact Mass592.22
IUPAC NameN-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide
SMILESCOCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)nc1)C1c2cc(F)c(F)cc2OCC12CC2
InChIInChI=1S/C30H30F2N6O5/c1-15-25(16(2)37-36-15)23-5-4-17(12-33-23)34-29(40)27(35-28(39)19-13-43-38-22(19)6-9-41-3)26-18-10-20(31)21(32)11-24(18)42-14-30(26)7-8-30/h4-5,10-13,26-27H,6-9,14H2,1-3H3,(H,34,40)(H,35,39)(H,36,37)/t26?,27-/m0/s1
InChIKeyXDEISXNVTOZEOL-GEVKEYJPSA-N
XLogP4.24
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 54.24
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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide (CID 170024257) is N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide is COCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)nc1)C1c2cc(F)c(F)cc2OCC12CC2.
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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide?
The InChIKey is XDEISXNVTOZEOL-GEVKEYJPSA-N. The full InChI is InChI=1S/C30H30F2N6O5/c1-15-25(16(2)37-36-15)23-5-4-17(12-33-23)34-29(40)27(35-28(39)19-13-43-38-22(19)6-9-41-3)26-18-10-20(31)21(32)11-24(18)42-14-30(26)7-8-30/h4-5,10-13,26-27H,6-9,14H2,1-3H3,(H,34,40)(H,35,39)(H,36,37)/t26?,27-/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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide?
N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 592.60 g/mol, XLogP of 4.24, 9 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)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170024257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).