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

C27H33F2N9O2 — CID 90199359

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCC(N3CCCC3)CC2)CC1
InChIInChI=1S/C27H33F2N9O2/c28-18-13-32-25-22(24(30)34-38(25)16-18)26(39)33-21-15-31-14-20(29)23(21)36-9-3-17(4-10-36)27(40)37-11-5-19(6-12-37)35-7-1-2-8-35/h13-17,19H,1-12H2,(H2,30,34)(H,33,39)
InChIKeyVQKVUMTVADFYHB-UHFFFAOYSA-N
MW553.62 g/mol
LogP2.54
Rot. Bonds5

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

2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199359) has the molecular formula C27H33F2N9O2 and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199359
Molecular FormulaC27H33F2N9O2
Molecular Weight553.62 g/mol
Exact Mass553.27
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCC(N3CCCC3)CC2)CC1
InChIInChI=1S/C27H33F2N9O2/c28-18-13-32-25-22(24(30)34-38(25)16-18)26(39)33-21-15-31-14-20(29)23(21)36-9-3-17(4-10-36)27(40)37-11-5-19(6-12-37)35-7-1-2-8-35/h13-17,19H,1-12H2,(H2,30,34)(H,33,39)
InChIKeyVQKVUMTVADFYHB-UHFFFAOYSA-N
XLogP2.54
TPSA124.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 52.54
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-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199359) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCC(N3CCCC3)CC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VQKVUMTVADFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N9O2/c28-18-13-32-25-22(24(30)34-38(25)16-18)26(39)33-21-15-31-14-20(29)23(21)36-9-3-17(4-10-36)27(40)37-11-5-19(6-12-37)35-7-1-2-8-35/h13-17,19H,1-12H2,(H2,30,34)(H,33,39).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 553.62 g/mol, XLogP of 2.54, 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-[5-fluoro-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).