(2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide

C26H25F4N5O3 — CID 142504215

IUPAC(2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(C(=O)C(F)(F)F)cc2)CCCCC1
InChIInChI=1S/C26H25F4N5O3/c27-17-12-20(23(37)33-21-9-8-18-19(32-21)13-31-34-18)35(14-17)24(38)25(10-2-1-3-11-25)16-6-4-15(5-7-16)22(36)26(28,29)30/h4-9,13,17,20H,1-3,10-12,14H2,(H,31,34)(H,32,33,37)/t17-,20-/m1/s1
InChIKeyKBEWWRZSPXHLHF-YLJYHZDGSA-N
MW531.51 g/mol
LogP4.48
Rot. Bonds5

About (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide

(2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 142504215) has the molecular formula C26H25F4N5O3 and a molecular weight of 531.51 g/mol. Its IUPAC name is (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID142504215
Molecular FormulaC26H25F4N5O3
Molecular Weight531.51 g/mol
Exact Mass531.19
IUPAC Name(2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(C(=O)C(F)(F)F)cc2)CCCCC1
InChIInChI=1S/C26H25F4N5O3/c27-17-12-20(23(37)33-21-9-8-18-19(32-21)13-31-34-18)35(14-17)24(38)25(10-2-1-3-11-25)16-6-4-15(5-7-16)22(36)26(28,29)30/h4-9,13,17,20H,1-3,10-12,14H2,(H,31,34)(H,32,33,37)/t17-,20-/m1/s1
InChIKeyKBEWWRZSPXHLHF-YLJYHZDGSA-N
XLogP4.48
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide (CID 142504215) is (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(C(=O)C(F)(F)F)cc2)CCCCC1.
What is the InChIKey of (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is KBEWWRZSPXHLHF-YLJYHZDGSA-N. The full InChI is InChI=1S/C26H25F4N5O3/c27-17-12-20(23(37)33-21-9-8-18-19(32-21)13-31-34-18)35(14-17)24(38)25(10-2-1-3-11-25)16-6-4-15(5-7-16)22(36)26(28,29)30/h4-9,13,17,20H,1-3,10-12,14H2,(H,31,34)(H,32,33,37)/t17-,20-/m1/s1.
What are the key properties of (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142504215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).