N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide

C32H35FN6O6 — CID 67042567

IUPACN-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N(C)CC(O)CO)c[nH]4)c3)cc2)c1
InChIInChI=1S/C32H35FN6O6/c1-20-5-10-26(33)27(14-20)38-32(44)37-22-6-8-24(9-7-22)45-25-11-13-34-29(16-25)28-15-21(17-36-28)31(43)35-12-3-4-30(42)39(2)18-23(41)19-40/h5-11,13-17,23,36,40-41H,3-4,12,18-19H2,1-2H3,(H,35,43)(H2,37,38,44)
InChIKeyRSXOSSPPRGFOTE-UHFFFAOYSA-N
MW618.67 g/mol
LogP4.28
Rot. Bonds13

About N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide

N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (PubChem CID 67042567) has the molecular formula C32H35FN6O6 and a molecular weight of 618.67 g/mol. Its IUPAC name is N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
PubChem CID67042567
Molecular FormulaC32H35FN6O6
Molecular Weight618.67 g/mol
Exact Mass618.26
IUPAC NameN-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N(C)CC(O)CO)c[nH]4)c3)cc2)c1
InChIInChI=1S/C32H35FN6O6/c1-20-5-10-26(33)27(14-20)38-32(44)37-22-6-8-24(9-7-22)45-25-11-13-34-29(16-25)28-15-21(17-36-28)31(43)35-12-3-4-30(42)39(2)18-23(41)19-40/h5-11,13-17,23,36,40-41H,3-4,12,18-19H2,1-2H3,(H,35,43)(H2,37,38,44)
InChIKeyRSXOSSPPRGFOTE-UHFFFAOYSA-N
XLogP4.28
TPSA168.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (CID 67042567) is N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N(C)CC(O)CO)c[nH]4)c3)cc2)c1.
What is the InChIKey of N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The InChIKey is RSXOSSPPRGFOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O6/c1-20-5-10-26(33)27(14-20)38-32(44)37-22-6-8-24(9-7-22)45-25-11-13-34-29(16-25)28-15-21(17-36-28)31(43)35-12-3-4-30(42)39(2)18-23(41)19-40/h5-11,13-17,23,36,40-41H,3-4,12,18-19H2,1-2H3,(H,35,43)(H2,37,38,44).
What are the key properties of N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide has a molecular weight of 618.67 g/mol, XLogP of 4.28, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67042567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).