N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

C30H30F2N6O4 — CID 170021664

IUPACN-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1c[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3ccc(F)c(F)c3OCC23CC3)cn1
InChIInChI=1S/C30H30F2N6O4/c1-14(2)24-26(38-42-37-24)29(40)36-25(22-18-6-7-19(31)23(32)27(18)41-13-30(22)9-10-30)28(39)35-17-5-8-20(34-12-17)21-15(3)11-33-16(21)4/h5-8,11-12,14,22,25,33H,9-10,13H2,1-4H3,(H,35,39)(H,36,40)/t22?,25-/m0/s1
InChIKeyWEFIAJTUXSHSKH-TUXUZCGSSA-N
MW576.60 g/mol
LogP5.17
Rot. Bonds7

About N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170021664) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
PubChem CID170021664
Molecular FormulaC30H30F2N6O4
Molecular Weight576.60 g/mol
Exact Mass576.23
IUPAC NameN-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1c[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3ccc(F)c(F)c3OCC23CC3)cn1
InChIInChI=1S/C30H30F2N6O4/c1-14(2)24-26(38-42-37-24)29(40)36-25(22-18-6-7-19(31)23(32)27(18)41-13-30(22)9-10-30)28(39)35-17-5-8-20(34-12-17)21-15(3)11-33-16(21)4/h5-8,11-12,14,22,25,33H,9-10,13H2,1-4H3,(H,35,39)(H,36,40)/t22?,25-/m0/s1
InChIKeyWEFIAJTUXSHSKH-TUXUZCGSSA-N
XLogP5.17
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (CID 170021664) is N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is Cc1c[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3ccc(F)c(F)c3OCC23CC3)cn1.
What is the InChIKey of N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is WEFIAJTUXSHSKH-TUXUZCGSSA-N. The full InChI is InChI=1S/C30H30F2N6O4/c1-14(2)24-26(38-42-37-24)29(40)36-25(22-18-6-7-19(31)23(32)27(18)41-13-30(22)9-10-30)28(39)35-17-5-8-20(34-12-17)21-15(3)11-33-16(21)4/h5-8,11-12,14,22,25,33H,9-10,13H2,1-4H3,(H,35,39)(H,36,40)/t22?,25-/m0/s1.
What are the key properties of N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170021664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).