N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C28H27FN6O3 — CID 170021620

IUPACN-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C)C2c3ccc(F)cc3CC23CC3)cn1
InChIInChI=1S/C28H27FN6O3/c1-14-12-30-15(2)22(14)21-7-5-19(13-31-21)32-27(37)25(33-26(36)24-16(3)34-38-35-24)23-20-6-4-18(29)10-17(20)11-28(23)8-9-28/h4-7,10,13,23,25H,8-9,11-12H2,1-3H3,(H,32,37)(H,33,36)/t23?,25-/m0/s1
InChIKeyXPZOKHKSZAMQJN-YNMFNDETSA-N
MW514.56 g/mol
LogP4.02
Rot. Bonds6

About N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170021620) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID170021620
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC NameN-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C)C2c3ccc(F)cc3CC23CC3)cn1
InChIInChI=1S/C28H27FN6O3/c1-14-12-30-15(2)22(14)21-7-5-19(13-31-21)32-27(37)25(33-26(36)24-16(3)34-38-35-24)23-20-6-4-18(29)10-17(20)11-28(23)8-9-28/h4-7,10,13,23,25H,8-9,11-12H2,1-3H3,(H,32,37)(H,33,36)/t23?,25-/m0/s1
InChIKeyXPZOKHKSZAMQJN-YNMFNDETSA-N
XLogP4.02
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 170021620) is N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is CC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C)C2c3ccc(F)cc3CC23CC3)cn1.
What is the InChIKey of N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is XPZOKHKSZAMQJN-YNMFNDETSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-14-12-30-15(2)22(14)21-7-5-19(13-31-21)32-27(37)25(33-26(36)24-16(3)34-38-35-24)23-20-6-4-18(29)10-17(20)11-28(23)8-9-28/h4-7,10,13,23,25H,8-9,11-12H2,1-3H3,(H,32,37)(H,33,36)/t23?,25-/m0/s1.
What are the key properties of N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-1-(5-fluorospiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170021620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).