4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

C24H20Cl2FN5O2 — CID 11634725

IUPAC4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
InChIKeyWUTVMXLIGHTZJC-OAQYLSRUSA-N
MW500.36 g/mol
LogP5.43
Rot. Bonds7

About 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (PubChem CID 11634725) has the molecular formula C24H20Cl2FN5O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
PubChem CID11634725
Molecular FormulaC24H20Cl2FN5O2
Molecular Weight500.36 g/mol
Exact Mass499.10
IUPAC Name4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
InChIKeyWUTVMXLIGHTZJC-OAQYLSRUSA-N
XLogP5.43
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44481495
Pyrrolo[1,2-a]pyrazin-1(2H)-one, 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-7-[2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-
CID 91864560
2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-8-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]-2,3,4,5-Tetrahydro-1h-Pyrrolo[1,2-A][1,4]diazepin-1-One
CID 91864561
2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-8-(2-{[(1s,3r)-3-Hydroxycyclopentyl]amino}pyrimidin-4-Yl)-2,3,4,5-Tetrahydro-1h-Pyrrolo[1,2-A][1,4]diazepin-1-One
CID 91864562
N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-[5-Methyl-2-(Phenylamino)pyrimidin-4-Yl]-1h-Pyrrole-2-Carboxamide
CID 44480711
4-{2-[(2-Chlorophenyl)amino]-5-Methylpyrimidin-4-Yl}-N-[(1s)-2-Hydroxy-1-Phenylethyl]-1h-Pyrrole-2-Carboxamide
CID 44481490
Pyrimidylpyrrole, 9c
CID 44481491
Pyrimidylpyrrole, 9e
CID 44481492
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CID 44481494
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CID 44481764

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (CID 11634725) is 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1.
What is the InChIKey of 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is WUTVMXLIGHTZJC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1.
What are the key properties of 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 500.36 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11634725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).