4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile

C25H25FN8 — CID 118142087

IUPAC4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
SMILESCNc1nc(N2CC[C@H](N)[C@H](F)C2)nc(-c2ccc(C#N)cc2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H25FN8/c1-29-24-22(17-7-8-21-18(11-17)13-33(2)32-21)23(16-5-3-15(12-27)4-6-16)30-25(31-24)34-10-9-20(28)19(26)14-34/h3-8,11,13,19-20H,9-10,14,28H2,1-2H3,(H,29,30,31)/t19-,20+/m1/s1
InChIKeyFBWKHKKIXCPFBZ-UXHICEINSA-N
MW456.53 g/mol
LogP3.49
Rot. Bonds4

About 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile

4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 118142087) has the molecular formula C25H25FN8 and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
PubChem CID118142087
Molecular FormulaC25H25FN8
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Name4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
SMILESCNc1nc(N2CC[C@H](N)[C@H](F)C2)nc(-c2ccc(C#N)cc2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H25FN8/c1-29-24-22(17-7-8-21-18(11-17)13-33(2)32-21)23(16-5-3-15(12-27)4-6-16)30-25(31-24)34-10-9-20(28)19(26)14-34/h3-8,11,13,19-20H,9-10,14,28H2,1-2H3,(H,29,30,31)/t19-,20+/m1/s1
InChIKeyFBWKHKKIXCPFBZ-UXHICEINSA-N
XLogP3.49
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile (CID 118142087) is 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile is CNc1nc(N2CC[C@H](N)[C@H](F)C2)nc(-c2ccc(C#N)cc2)c1-c1ccc2nn(C)cc2c1.
What is the InChIKey of 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is FBWKHKKIXCPFBZ-UXHICEINSA-N. The full InChI is InChI=1S/C25H25FN8/c1-29-24-22(17-7-8-21-18(11-17)13-33(2)32-21)23(16-5-3-15(12-27)4-6-16)30-25(31-24)34-10-9-20(28)19(26)14-34/h3-8,11,13,19-20H,9-10,14,28H2,1-2H3,(H,29,30,31)/t19-,20+/m1/s1.
What are the key properties of 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 456.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118142087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).