4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

C25H21F2N9 — CID 170440414

IUPAC4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CC[C@@H](F)[C@@H](N)C5)nccn34)ccc21
InChIInChI=1S/C25H21F2N9/c1-34-21-5-4-15(11-20(21)32-33-34)23-22(14-2-3-16(12-28)18(27)10-14)31-25-24(30-7-9-36(23)25)35-8-6-17(26)19(29)13-35/h2-5,7,9-11,17,19H,6,8,13,29H2,1H3/t17-,19+/m1/s1
InChIKeyGWCNIOWLNFUNKQ-MJGOQNOKSA-N
MW485.50 g/mol
LogP3.23
Rot. Bonds3

About 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 170440414) has the molecular formula C25H21F2N9 and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID170440414
Molecular FormulaC25H21F2N9
Molecular Weight485.50 g/mol
Exact Mass485.19
IUPAC Name4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CC[C@@H](F)[C@@H](N)C5)nccn34)ccc21
InChIInChI=1S/C25H21F2N9/c1-34-21-5-4-15(11-20(21)32-33-34)23-22(14-2-3-16(12-28)18(27)10-14)31-25-24(30-7-9-36(23)25)35-8-6-17(26)19(29)13-35/h2-5,7,9-11,17,19H,6,8,13,29H2,1H3/t17-,19+/m1/s1
InChIKeyGWCNIOWLNFUNKQ-MJGOQNOKSA-N
XLogP3.23
TPSA113.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (CID 170440414) is 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is Cn1nnc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CC[C@@H](F)[C@@H](N)C5)nccn34)ccc21.
What is the InChIKey of 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is GWCNIOWLNFUNKQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H21F2N9/c1-34-21-5-4-15(11-20(21)32-33-34)23-22(14-2-3-16(12-28)18(27)10-14)31-25-24(30-7-9-36(23)25)35-8-6-17(26)19(29)13-35/h2-5,7,9-11,17,19H,6,8,13,29H2,1H3/t17-,19+/m1/s1.
What are the key properties of 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 485.50 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170440414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).