methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate

C27H27F2N3O4 — CID 170021728

IUPACmethyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)c[nH]c2C)cc1)C1c2cc(F)c(F)cc2OCC12CC2
InChIInChI=1S/C27H27F2N3O4/c1-14-12-30-15(2)22(14)16-4-6-17(7-5-16)31-25(33)24(32-26(34)35-3)23-18-10-19(28)20(29)11-21(18)36-13-27(23)8-9-27/h4-7,10-12,23-24,30H,8-9,13H2,1-3H3,(H,31,33)(H,32,34)/t23?,24-/m0/s1
InChIKeyNVOGGXYBJDJUMR-CGAIIQECSA-N
MW495.53 g/mol
LogP5.20
Rot. Bonds5

About methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate

methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate (PubChem CID 170021728) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate
PubChem CID170021728
Molecular FormulaC27H27F2N3O4
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Namemethyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)c[nH]c2C)cc1)C1c2cc(F)c(F)cc2OCC12CC2
InChIInChI=1S/C27H27F2N3O4/c1-14-12-30-15(2)22(14)16-4-6-17(7-5-16)31-25(33)24(32-26(34)35-3)23-18-10-19(28)20(29)11-21(18)36-13-27(23)8-9-27/h4-7,10-12,23-24,30H,8-9,13H2,1-3H3,(H,31,33)(H,32,34)/t23?,24-/m0/s1
InChIKeyNVOGGXYBJDJUMR-CGAIIQECSA-N
XLogP5.20
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate (CID 170021728) is methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)c[nH]c2C)cc1)C1c2cc(F)c(F)cc2OCC12CC2.
What is the InChIKey of methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate?
The InChIKey is NVOGGXYBJDJUMR-CGAIIQECSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c1-14-12-30-15(2)22(14)16-4-6-17(7-5-16)31-25(33)24(32-26(34)35-3)23-18-10-19(28)20(29)11-21(18)36-13-27(23)8-9-27/h4-7,10-12,23-24,30H,8-9,13H2,1-3H3,(H,31,33)(H,32,34)/t23?,24-/m0/s1.
What are the key properties of methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate has a molecular weight of 495.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(2,4-dimethyl-1H-pyrrol-3-yl)anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 170021728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).