N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C28H27FN6O4 — CID 170021739

IUPACN-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C)C2c3cc(F)cnc3OCC23CC3)cc1
InChIInChI=1S/C28H27FN6O4/c1-14-11-30-15(2)21(14)17-4-6-19(7-5-17)32-26(37)24(33-25(36)23-16(3)34-39-35-23)22-20-10-18(29)12-31-27(20)38-13-28(22)8-9-28/h4-7,10,12,22,24H,8-9,11,13H2,1-3H3,(H,32,37)(H,33,36)/t22?,24-/m0/s1
InChIKeyMFUYJBPQXKWADM-GITCGBDTSA-N
MW530.56 g/mol
LogP3.85
Rot. Bonds6

About N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170021739) has the molecular formula C28H27FN6O4 and a molecular weight of 530.56 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID170021739
Molecular FormulaC28H27FN6O4
Molecular Weight530.56 g/mol
Exact Mass530.21
IUPAC NameN-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C)C2c3cc(F)cnc3OCC23CC3)cc1
InChIInChI=1S/C28H27FN6O4/c1-14-11-30-15(2)21(14)17-4-6-19(7-5-17)32-26(37)24(33-25(36)23-16(3)34-39-35-23)22-20-10-18(29)12-31-27(20)38-13-28(22)8-9-28/h4-7,10,12,22,24H,8-9,11,13H2,1-3H3,(H,32,37)(H,33,36)/t22?,24-/m0/s1
InChIKeyMFUYJBPQXKWADM-GITCGBDTSA-N
XLogP3.85
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-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-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 170021739) is N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is CC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C)C2c3cc(F)cnc3OCC23CC3)cc1.
What is the InChIKey of N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is MFUYJBPQXKWADM-GITCGBDTSA-N. The full InChI is InChI=1S/C28H27FN6O4/c1-14-11-30-15(2)21(14)17-4-6-19(7-5-17)32-26(37)24(33-25(36)23-16(3)34-39-35-23)22-20-10-18(29)12-31-27(20)38-13-28(22)8-9-28/h4-7,10,12,22,24H,8-9,11,13H2,1-3H3,(H,32,37)(H,33,36)/t22?,24-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170021739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).