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

C31H30FN5O4 — CID 170021722

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

3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide (PubChem CID 170021722) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 170021722
• Molecular Formula: C31H30FN5O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.23
• IUPAC Name: 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide
• SMILES: Cc1c[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3ccc(F)cc3OCC23CC3)cn1
• InChI: InChI=1S/C31H30FN5O4/c1-16-12-33-17(2)25(16)23-8-6-20(13-34-23)35-30(39)28(36-29(38)22-14-41-37-27(22)18-3-4-18)26-21-7-5-19(32)11-24(21)40-15-31(26)9-10-31/h5-8,11-14,18,26,28,33H,3-4,9-10,15H2,1-2H3,(H,35,39)(H,36,38)/t26?,28-/m0/s1
• InChIKey: VTXZNDDEFNXVER-RXBHZZDJSA-N
• XLogP: 5.39
• TPSA: 122.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide (CID 170021722) is 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide is Cc1c[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3ccc(F)cc3OCC23CC3)cn1.

What is the InChIKey of 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide?

The InChIKey is VTXZNDDEFNXVER-RXBHZZDJSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-16-12-33-17(2)25(16)23-8-6-20(13-34-23)35-30(39)28(36-29(38)22-14-41-37-27(22)18-3-4-18)26-21-7-5-19(32)11-24(21)40-15-31(26)9-10-31/h5-8,11-14,18,26,28,33H,3-4,9-10,15H2,1-2H3,(H,35,39)(H,36,38)/t26?,28-/m0/s1.

What are the key properties of 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide?

3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[(1S)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170021722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).