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

C27H34ClFN8O3S — CID 67523019

IUPACN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)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(CF)C3)n2n1
InChIInChI=1S/C27H34ClFN8O3S/c1-41(39,40)33-21-7-6-18(28)13-20(21)27(38)36-11-3-2-5-23(36)22-14-25-31-24(34-9-4-10-34)15-26(37(25)32-22)35-12-8-30-19(16-29)17-35/h6-7,13-15,19,23,30,33H,2-5,8-12,16-17H2,1H3/t19?,23-/m0/s1
InChIKeyDZSQWFNIRDOMMV-BVHINDKJSA-N
MW605.14 g/mol
LogP3.08
Rot. Bonds7

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)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-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 67523019) has the molecular formula C27H34ClFN8O3S and a molecular weight of 605.14 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)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-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID67523019
Molecular FormulaC27H34ClFN8O3S
Molecular Weight605.14 g/mol
Exact Mass604.21
IUPAC NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)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(CF)C3)n2n1
InChIInChI=1S/C27H34ClFN8O3S/c1-41(39,40)33-21-7-6-18(28)13-20(21)27(38)36-11-3-2-5-23(36)22-14-25-31-24(34-9-4-10-34)15-26(37(25)32-22)35-12-8-30-19(16-29)17-35/h6-7,13-15,19,23,30,33H,2-5,8-12,16-17H2,1H3/t19?,23-/m0/s1
InChIKeyDZSQWFNIRDOMMV-BVHINDKJSA-N
XLogP3.08
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.14
LogP ≤ 53.08
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-[3-(fluoromethyl)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-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 67523019) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)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-[3-(fluoromethyl)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-[3-(fluoromethyl)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(CF)C3)n2n1.
What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is DZSQWFNIRDOMMV-BVHINDKJSA-N. The full InChI is InChI=1S/C27H34ClFN8O3S/c1-41(39,40)33-21-7-6-18(28)13-20(21)27(38)36-11-3-2-5-23(36)22-14-25-31-24(34-9-4-10-34)15-26(37(25)32-22)35-12-8-30-19(16-29)17-35/h6-7,13-15,19,23,30,33H,2-5,8-12,16-17H2,1H3/t19?,23-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)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-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 605.14 g/mol, XLogP of 3.08, 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-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 67523019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).