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

C27H26FN5O5 — CID 67042519

IUPACN-(2,3-dihydroxypropyl)-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)NCC(O)CO)c[nH]4)c3)cc2)c1
InChIInChI=1S/C27H26FN5O5/c1-16-2-7-22(28)23(10-16)33-27(37)32-18-3-5-20(6-4-18)38-21-8-9-29-25(12-21)24-11-17(13-30-24)26(36)31-14-19(35)15-34/h2-13,19,30,34-35H,14-15H2,1H3,(H,31,36)(H2,32,33,37)
InChIKeyIFTIQQFNNNAYRY-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.04
Rot. Bonds9

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

N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (PubChem CID 67042519) has the molecular formula C27H26FN5O5 and a molecular weight of 519.53 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
PubChem CID67042519
Molecular FormulaC27H26FN5O5
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC NameN-(2,3-dihydroxypropyl)-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)NCC(O)CO)c[nH]4)c3)cc2)c1
InChIInChI=1S/C27H26FN5O5/c1-16-2-7-22(28)23(10-16)33-27(37)32-18-3-5-20(6-4-18)38-21-8-9-29-25(12-21)24-11-17(13-30-24)26(36)31-14-19(35)15-34/h2-13,19,30,34-35H,14-15H2,1H3,(H,31,36)(H2,32,33,37)
InChIKeyIFTIQQFNNNAYRY-UHFFFAOYSA-N
XLogP4.04
TPSA148.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 54.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (CID 67042519) is N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-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)NCC(O)CO)c[nH]4)c3)cc2)c1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The InChIKey is IFTIQQFNNNAYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O5/c1-16-2-7-22(28)23(10-16)33-27(37)32-18-3-5-20(6-4-18)38-21-8-9-29-25(12-21)24-11-17(13-30-24)26(36)31-14-19(35)15-34/h2-13,19,30,34-35H,14-15H2,1H3,(H,31,36)(H2,32,33,37).
What are the key properties of N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67042519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).