(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide

C25H28ClFN6O2 — CID 171627913

IUPAC(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide
SMILESC[C@H](C(=O)N[C@@H]1CN(C(=O)c2nccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1)N1CCCC1
InChIInChI=1S/C25H28ClFN6O2/c1-16(31-6-2-3-7-31)24(34)30-21-14-32(8-4-20(21)17-10-18(26)12-19(27)11-17)25(35)23-22-13-28-15-33(22)9-5-29-23/h5,9-13,15-16,20-21H,2-4,6-8,14H2,1H3,(H,30,34)/t16-,20+,21-/m1/s1
InChIKeyXMFAREYXLKMUIP-TYCQWZJGSA-N
MW498.99 g/mol
LogP3.12
Rot. Bonds5

About (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide

(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide (PubChem CID 171627913) has the molecular formula C25H28ClFN6O2 and a molecular weight of 498.99 g/mol. Its IUPAC name is (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide
PubChem CID171627913
Molecular FormulaC25H28ClFN6O2
Molecular Weight498.99 g/mol
Exact Mass498.19
IUPAC Name(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide
SMILESC[C@H](C(=O)N[C@@H]1CN(C(=O)c2nccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1)N1CCCC1
InChIInChI=1S/C25H28ClFN6O2/c1-16(31-6-2-3-7-31)24(34)30-21-14-32(8-4-20(21)17-10-18(26)12-19(27)11-17)25(35)23-22-13-28-15-33(22)9-5-29-23/h5,9-13,15-16,20-21H,2-4,6-8,14H2,1H3,(H,30,34)/t16-,20+,21-/m1/s1
InChIKeyXMFAREYXLKMUIP-TYCQWZJGSA-N
XLogP3.12
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide?
The IUPAC name of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide (CID 171627913) is (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide?
The canonical SMILES for (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide is C[C@H](C(=O)N[C@@H]1CN(C(=O)c2nccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1)N1CCCC1.
What is the InChIKey of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide?
The InChIKey is XMFAREYXLKMUIP-TYCQWZJGSA-N. The full InChI is InChI=1S/C25H28ClFN6O2/c1-16(31-6-2-3-7-31)24(34)30-21-14-32(8-4-20(21)17-10-18(26)12-19(27)11-17)25(35)23-22-13-28-15-33(22)9-5-29-23/h5,9-13,15-16,20-21H,2-4,6-8,14H2,1H3,(H,30,34)/t16-,20+,21-/m1/s1.
What are the key properties of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide?
(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide has a molecular weight of 498.99 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 171627913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).