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

C30H30F2N6O4 — CID 170021673

IUPACN-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3c(F)cc(F)cc3OCC23CC3)cn1
InChIInChI=1S/C30H30F2N6O4/c1-14(2)25-27(38-42-37-25)29(40)36-26(24-23-19(32)9-17(31)10-21(23)41-13-30(24)7-8-30)28(39)35-18-5-6-20(34-12-18)22-15(3)11-33-16(22)4/h5-6,9-10,12,14,24,26H,7-8,11,13H2,1-4H3,(H,35,39)(H,36,40)/t24?,26-/m0/s1
InChIKeyASHTYKAMMBAZOD-JKGBFCRXSA-N
MW576.60 g/mol
LogP4.81
Rot. Bonds7

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

N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170021673) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
PubChem CID170021673
Molecular FormulaC30H30F2N6O4
Molecular Weight576.60 g/mol
Exact Mass576.23
IUPAC NameN-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3c(F)cc(F)cc3OCC23CC3)cn1
InChIInChI=1S/C30H30F2N6O4/c1-14(2)25-27(38-42-37-25)29(40)36-26(24-23-19(32)9-17(31)10-21(23)41-13-30(24)7-8-30)28(39)35-18-5-6-20(34-12-18)22-15(3)11-33-16(22)4/h5-6,9-10,12,14,24,26H,7-8,11,13H2,1-4H3,(H,35,39)(H,36,40)/t24?,26-/m0/s1
InChIKeyASHTYKAMMBAZOD-JKGBFCRXSA-N
XLogP4.81
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-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-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (CID 170021673) is N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-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-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is CC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3c(F)cc(F)cc3OCC23CC3)cn1.
What is the InChIKey of N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is ASHTYKAMMBAZOD-JKGBFCRXSA-N. The full InChI is InChI=1S/C30H30F2N6O4/c1-14(2)25-27(38-42-37-25)29(40)36-26(24-23-19(32)9-17(31)10-21(23)41-13-30(24)7-8-30)28(39)35-18-5-6-20(34-12-18)22-15(3)11-33-16(22)4/h5-6,9-10,12,14,24,26H,7-8,11,13H2,1-4H3,(H,35,39)(H,36,40)/t24?,26-/m0/s1.
What are the key properties of N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-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 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170021673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).