(2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C23H21ClFN7O — CID 90114662

IUPAC(2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncnc3[nH]c(-c4ccncc4)cc23)CCN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN7O/c1-14-12-31(8-9-32(14)23(33)29-16-2-3-19(25)18(24)10-16)22-17-11-20(15-4-6-26-7-5-15)30-21(17)27-13-28-22/h2-7,10-11,13-14H,8-9,12H2,1H3,(H,29,33)(H,27,28,30)/t14-/m1/s1
InChIKeyNYVQQHQUSZOQKQ-CQSZACIVSA-N
MW465.92 g/mol
LogP4.55
Rot. Bonds3

About (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

(2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 90114662) has the molecular formula C23H21ClFN7O and a molecular weight of 465.92 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID90114662
Molecular FormulaC23H21ClFN7O
Molecular Weight465.92 g/mol
Exact Mass465.15
IUPAC Name(2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncnc3[nH]c(-c4ccncc4)cc23)CCN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN7O/c1-14-12-31(8-9-32(14)23(33)29-16-2-3-19(25)18(24)10-16)22-17-11-20(15-4-6-26-7-5-15)30-21(17)27-13-28-22/h2-7,10-11,13-14H,8-9,12H2,1H3,(H,29,33)(H,27,28,30)/t14-/m1/s1
InChIKeyNYVQQHQUSZOQKQ-CQSZACIVSA-N
XLogP4.55
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 90114662) is (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is C[C@@H]1CN(c2ncnc3[nH]c(-c4ccncc4)cc23)CCN1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is NYVQQHQUSZOQKQ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21ClFN7O/c1-14-12-31(8-9-32(14)23(33)29-16-2-3-19(25)18(24)10-16)22-17-11-20(15-4-6-26-7-5-15)30-21(17)27-13-28-22/h2-7,10-11,13-14H,8-9,12H2,1H3,(H,29,33)(H,27,28,30)/t14-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 465.92 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 90114662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).