N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide

C23H26ClFN6O — CID 58386330

IUPACN-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCNCC1
InChIInChI=1S/C23H26ClFN6O/c1-23(7-9-26-10-8-23)22(32)28-18-14-27-31-12-6-20(29-21(18)31)30-11-2-3-19(30)16-13-15(25)4-5-17(16)24/h4-6,12-14,19,26H,2-3,7-11H2,1H3,(H,28,32)/t19-/m1/s1
InChIKeyFVTZCSPXWLGXPE-LJQANCHMSA-N
MW456.95 g/mol
LogP4.19
Rot. Bonds4

About N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide

N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 58386330) has the molecular formula C23H26ClFN6O and a molecular weight of 456.95 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide
PubChem CID58386330
Molecular FormulaC23H26ClFN6O
Molecular Weight456.95 g/mol
Exact Mass456.18
IUPAC NameN-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCNCC1
InChIInChI=1S/C23H26ClFN6O/c1-23(7-9-26-10-8-23)22(32)28-18-14-27-31-12-6-20(29-21(18)31)30-11-2-3-19(30)16-13-15(25)4-5-17(16)24/h4-6,12-14,19,26H,2-3,7-11H2,1H3,(H,28,32)/t19-/m1/s1
InChIKeyFVTZCSPXWLGXPE-LJQANCHMSA-N
XLogP4.19
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide (CID 58386330) is N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide is CC1(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCNCC1.
What is the InChIKey of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide?
The InChIKey is FVTZCSPXWLGXPE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26ClFN6O/c1-23(7-9-26-10-8-23)22(32)28-18-14-27-31-12-6-20(29-21(18)31)30-11-2-3-19(30)16-13-15(25)4-5-17(16)24/h4-6,12-14,19,26H,2-3,7-11H2,1H3,(H,28,32)/t19-/m1/s1.
What are the key properties of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide?
N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 456.95 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 58386330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).