(3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide

C22H25ClFN7O — CID 58386338

IUPAC(3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCN1
InChIInChI=1S/C22H25ClFN7O/c1-14-13-29(10-7-25-14)22(32)27-18-12-26-31-9-6-20(28-21(18)31)30-8-2-3-19(30)16-11-15(24)4-5-17(16)23/h4-6,9,11-12,14,19,25H,2-3,7-8,10,13H2,1H3,(H,27,32)/t14-,19+/m0/s1
InChIKeyGZYMBPFJMWHKLO-IFXJQAMLSA-N
MW457.94 g/mol
LogP3.69
Rot. Bonds3

About (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide

(3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide (PubChem CID 58386338) has the molecular formula C22H25ClFN7O and a molecular weight of 457.94 g/mol. Its IUPAC name is (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide
PubChem CID58386338
Molecular FormulaC22H25ClFN7O
Molecular Weight457.94 g/mol
Exact Mass457.18
IUPAC Name(3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCN1
InChIInChI=1S/C22H25ClFN7O/c1-14-13-29(10-7-25-14)22(32)27-18-12-26-31-9-6-20(28-21(18)31)30-8-2-3-19(30)16-11-15(24)4-5-17(16)23/h4-6,9,11-12,14,19,25H,2-3,7-8,10,13H2,1H3,(H,27,32)/t14-,19+/m0/s1
InChIKeyGZYMBPFJMWHKLO-IFXJQAMLSA-N
XLogP3.69
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide (CID 58386338) is (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide is C[C@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCN1.
What is the InChIKey of (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide?
The InChIKey is GZYMBPFJMWHKLO-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H25ClFN7O/c1-14-13-29(10-7-25-14)22(32)27-18-12-26-31-9-6-20(28-21(18)31)30-8-2-3-19(30)16-11-15(24)4-5-17(16)23/h4-6,9,11-12,14,19,25H,2-3,7-8,10,13H2,1H3,(H,27,32)/t14-,19+/m0/s1.
What are the key properties of (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide?
(3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 58386338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).