N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H27F2N9O2 — CID 90199098

IUPACN-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CC3CNCC3C2)CC1
InChIInChI=1S/C24H27F2N9O2/c25-16-7-30-22-19(21(27)32-35(22)12-16)23(36)31-18-9-29-8-17(26)20(18)33-3-1-13(2-4-33)24(37)34-10-14-5-28-6-15(14)11-34/h7-9,12-15,28H,1-6,10-11H2,(H2,27,32)(H,31,36)
InChIKeyQLUSHLWQCJKRSB-UHFFFAOYSA-N
MW511.54 g/mol
LogP1.13
Rot. Bonds4

About N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199098) has the molecular formula C24H27F2N9O2 and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199098
Molecular FormulaC24H27F2N9O2
Molecular Weight511.54 g/mol
Exact Mass511.23
IUPAC NameN-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CC3CNCC3C2)CC1
InChIInChI=1S/C24H27F2N9O2/c25-16-7-30-22-19(21(27)32-35(22)12-16)23(36)31-18-9-29-8-17(26)20(18)33-3-1-13(2-4-33)24(37)34-10-14-5-28-6-15(14)11-34/h7-9,12-15,28H,1-6,10-11H2,(H2,27,32)(H,31,36)
InChIKeyQLUSHLWQCJKRSB-UHFFFAOYSA-N
XLogP1.13
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199098) is N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CC3CNCC3C2)CC1.
What is the InChIKey of N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QLUSHLWQCJKRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N9O2/c25-16-7-30-22-19(21(27)32-35(22)12-16)23(36)31-18-9-29-8-17(26)20(18)33-3-1-13(2-4-33)24(37)34-10-14-5-28-6-15(14)11-34/h7-9,12-15,28H,1-6,10-11H2,(H2,27,32)(H,31,36).
What are the key properties of N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]-2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).