5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine

C32H23ClF6N12 — CID 161091315

IUPAC5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine
SMILESFc1cncc([C@H]2C[C@H](F)CN2)c1.N#Cc1cnn2cc(F)c(Cl)nc12.N#Cc1cnn2cc(F)c(N3C[C@@H](F)C[C@@H]3c3cncc(F)c3)nc12
InChIInChI=1S/C16H11F3N6.C9H10F2N2.C7H2ClFN4/c17-11-1-9(4-21-6-11)14-2-12(18)7-24(14)16-13(19)8-25-15(23-16)10(3-20)5-22-25;10-7-1-6(3-12-4-7)9-2-8(11)5-13-9;8-6-5(9)3-13-7(12-6)4(1-10)2-11-13/h1,4-6,8,12,14H,2,7H2;1,3-4,8-9,13H,2,5H2;2-3H/t12-,14+;8-,9+;/m00./s1
InChIKeyUHFHMSMHACATNL-RMVZOQIISA-N
MW725.06 g/mol
LogP5.55
Rot. Bonds3

About 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine

5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine (PubChem CID 161091315) has the molecular formula C32H23ClF6N12 and a molecular weight of 725.06 g/mol. Its IUPAC name is 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine
PubChem CID161091315
Molecular FormulaC32H23ClF6N12
Molecular Weight725.06 g/mol
Exact Mass724.18
IUPAC Name5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine
SMILESFc1cncc([C@H]2C[C@H](F)CN2)c1.N#Cc1cnn2cc(F)c(Cl)nc12.N#Cc1cnn2cc(F)c(N3C[C@@H](F)C[C@@H]3c3cncc(F)c3)nc12
InChIInChI=1S/C16H11F3N6.C9H10F2N2.C7H2ClFN4/c17-11-1-9(4-21-6-11)14-2-12(18)7-24(14)16-13(19)8-25-15(23-16)10(3-20)5-22-25;10-7-1-6(3-12-4-7)9-2-8(11)5-13-9;8-6-5(9)3-13-7(12-6)4(1-10)2-11-13/h1,4-6,8,12,14H,2,7H2;1,3-4,8-9,13H,2,5H2;2-3H/t12-,14+;8-,9+;/m00./s1
InChIKeyUHFHMSMHACATNL-RMVZOQIISA-N
XLogP5.55
TPSA149.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.06
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine?
The IUPAC name of 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine (CID 161091315) is 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine.
What is the SMILES notation for 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine?
The canonical SMILES for 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine is Fc1cncc([C@H]2C[C@H](F)CN2)c1.N#Cc1cnn2cc(F)c(Cl)nc12.N#Cc1cnn2cc(F)c(N3C[C@@H](F)C[C@@H]3c3cncc(F)c3)nc12.
What is the InChIKey of 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine?
The InChIKey is UHFHMSMHACATNL-RMVZOQIISA-N. The full InChI is InChI=1S/C16H11F3N6.C9H10F2N2.C7H2ClFN4/c17-11-1-9(4-21-6-11)14-2-12(18)7-24(14)16-13(19)8-25-15(23-16)10(3-20)5-22-25;10-7-1-6(3-12-4-7)9-2-8(11)5-13-9;8-6-5(9)3-13-7(12-6)4(1-10)2-11-13/h1,4-6,8,12,14H,2,7H2;1,3-4,8-9,13H,2,5H2;2-3H/t12-,14+;8-,9+;/m00./s1.
What are the key properties of 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine?
5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine has a molecular weight of 725.06 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine is sourced from PubChem (CID 161091315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).