2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H34FN9O2 — CID 85472430

IUPAC2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1ccncc1N1CCC(C(=O)N2CCC(N3CCCC3)CC2)CC1
InChIInChI=1S/C27H34FN9O2/c28-19-15-31-25-23(24(29)33-37(25)17-19)26(38)32-21-3-8-30-16-22(21)35-11-4-18(5-12-35)27(39)36-13-6-20(7-14-36)34-9-1-2-10-34/h3,8,15-18,20H,1-2,4-7,9-14H2,(H2,29,33)(H,30,32,38)
InChIKeyNXHXDXBJQWEOHE-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.40
Rot. Bonds5

About 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 85472430) has the molecular formula C27H34FN9O2 and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID85472430
Molecular FormulaC27H34FN9O2
Molecular Weight535.63 g/mol
Exact Mass535.28
IUPAC Name2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1ccncc1N1CCC(C(=O)N2CCC(N3CCCC3)CC2)CC1
InChIInChI=1S/C27H34FN9O2/c28-19-15-31-25-23(24(29)33-37(25)17-19)26(38)32-21-3-8-30-16-22(21)35-11-4-18(5-12-35)27(39)36-13-6-20(7-14-36)34-9-1-2-10-34/h3,8,15-18,20H,1-2,4-7,9-14H2,(H2,29,33)(H,30,32,38)
InChIKeyNXHXDXBJQWEOHE-UHFFFAOYSA-N
XLogP2.40
TPSA124.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 85472430) is 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1ccncc1N1CCC(C(=O)N2CCC(N3CCCC3)CC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NXHXDXBJQWEOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN9O2/c28-19-15-31-25-23(24(29)33-37(25)17-19)26(38)32-21-3-8-30-16-22(21)35-11-4-18(5-12-35)27(39)36-13-6-20(7-14-36)34-9-1-2-10-34/h3,8,15-18,20H,1-2,4-7,9-14H2,(H2,29,33)(H,30,32,38).
What are the key properties of 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 85472430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).