3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile

C24H21F4N9 — CID 170762035

IUPAC3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile
SMILESCn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C4(C(F)(F)F)CC4)cc3c2)CC1
InChIInChI=1S/C24H21F4N9/c1-35-14-32-33-21(35)22(25)5-8-36(9-6-22)19-15(11-29)2-7-30-18(19)16-10-17-13-37(34-20(17)31-12-16)23(3-4-23)24(26,27)28/h2,7,10,12-14H,3-6,8-9H2,1H3
InChIKeyXOTFSNLHTDBHFH-UHFFFAOYSA-N
MW511.49 g/mol
LogP4.01
Rot. Bonds4

About 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile

3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile (PubChem CID 170762035) has the molecular formula C24H21F4N9 and a molecular weight of 511.49 g/mol. Its IUPAC name is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile
PubChem CID170762035
Molecular FormulaC24H21F4N9
Molecular Weight511.49 g/mol
Exact Mass511.19
IUPAC Name3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile
SMILESCn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C4(C(F)(F)F)CC4)cc3c2)CC1
InChIInChI=1S/C24H21F4N9/c1-35-14-32-33-21(35)22(25)5-8-36(9-6-22)19-15(11-29)2-7-30-18(19)16-10-17-13-37(34-20(17)31-12-16)23(3-4-23)24(26,27)28/h2,7,10,12-14H,3-6,8-9H2,1H3
InChIKeyXOTFSNLHTDBHFH-UHFFFAOYSA-N
XLogP4.01
TPSA101.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile?
The IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile (CID 170762035) is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile is Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C4(C(F)(F)F)CC4)cc3c2)CC1.
What is the InChIKey of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile?
The InChIKey is XOTFSNLHTDBHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N9/c1-35-14-32-33-21(35)22(25)5-8-36(9-6-22)19-15(11-29)2-7-30-18(19)16-10-17-13-37(34-20(17)31-12-16)23(3-4-23)24(26,27)28/h2,7,10,12-14H,3-6,8-9H2,1H3.
What are the key properties of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile?
3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile has a molecular weight of 511.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 170762035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).