N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C21H23ClFN5O3 — CID 91899403

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCC[C@@H](CO)Nc1ncc(F)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C21H23ClFN5O3/c1-2-15(10-29)26-21-25-9-16(23)19(28-21)13-7-17(24-8-13)20(31)27-18(11-30)12-4-3-5-14(22)6-12/h3-9,15,18,24,29-30H,2,10-11H2,1H3,(H,27,31)(H,25,26,28)/t15-,18+/m0/s1
InChIKeyKCKYMDMIPKHNKE-MAUKXSAKSA-N
MW447.90 g/mol
LogP2.91
Rot. Bonds9

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 91899403) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID91899403
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCC[C@@H](CO)Nc1ncc(F)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C21H23ClFN5O3/c1-2-15(10-29)26-21-25-9-16(23)19(28-21)13-7-17(24-8-13)20(31)27-18(11-30)12-4-3-5-14(22)6-12/h3-9,15,18,24,29-30H,2,10-11H2,1H3,(H,27,31)(H,25,26,28)/t15-,18+/m0/s1
InChIKeyKCKYMDMIPKHNKE-MAUKXSAKSA-N
XLogP2.91
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 91899403) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is CC[C@@H](CO)Nc1ncc(F)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is KCKYMDMIPKHNKE-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c1-2-15(10-29)26-21-25-9-16(23)19(28-21)13-7-17(24-8-13)20(31)27-18(11-30)12-4-3-5-14(22)6-12/h3-9,15,18,24,29-30H,2,10-11H2,1H3,(H,27,31)(H,25,26,28)/t15-,18+/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 447.90 g/mol, XLogP of 2.91, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).