N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C27H33ClF2N8O3S — CID 67523013

IUPACN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCNC(C(F)F)C3)n2n1
InChIInChI=1S/C27H33ClF2N8O3S/c1-42(40,41)34-19-7-6-17(28)13-18(19)27(39)37-11-3-2-5-22(37)20-14-24-32-23(35-9-4-10-35)15-25(38(24)33-20)36-12-8-31-21(16-36)26(29)30/h6-7,13-15,21-22,26,31,34H,2-5,8-12,16H2,1H3/t21?,22-/m0/s1
InChIKeyDVOKRELFCLKRMW-KEKNWZKVSA-N
MW623.13 g/mol
LogP3.38
Rot. Bonds7

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 67523013) has the molecular formula C27H33ClF2N8O3S and a molecular weight of 623.13 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID67523013
Molecular FormulaC27H33ClF2N8O3S
Molecular Weight623.13 g/mol
Exact Mass622.21
IUPAC NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCNC(C(F)F)C3)n2n1
InChIInChI=1S/C27H33ClF2N8O3S/c1-42(40,41)34-19-7-6-17(28)13-18(19)27(39)37-11-3-2-5-22(37)20-14-24-32-23(35-9-4-10-35)15-25(38(24)33-20)36-12-8-31-21(16-36)26(29)30/h6-7,13-15,21-22,26,31,34H,2-5,8-12,16H2,1H3/t21?,22-/m0/s1
InChIKeyDVOKRELFCLKRMW-KEKNWZKVSA-N
XLogP3.38
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.13
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 67523013) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCNC(C(F)F)C3)n2n1.
What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is DVOKRELFCLKRMW-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H33ClF2N8O3S/c1-42(40,41)34-19-7-6-17(28)13-18(19)27(39)37-11-3-2-5-22(37)20-14-24-32-23(35-9-4-10-35)15-25(38(24)33-20)36-12-8-31-21(16-36)26(29)30/h6-7,13-15,21-22,26,31,34H,2-5,8-12,16H2,1H3/t21?,22-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 623.13 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 67523013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).