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

C25H28F2N6O2 — CID 171628323

IUPAC(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide
SMILESC[C@H](C(=O)N[C@@H]1CN(C(=O)c2cncc3cncn23)CC[C@H]1c1cc(F)cc(F)c1)N1CCCC1
InChIInChI=1S/C25H28F2N6O2/c1-16(31-5-2-3-6-31)24(34)30-22-14-32(7-4-21(22)17-8-18(26)10-19(27)9-17)25(35)23-13-28-11-20-12-29-15-33(20)23/h8-13,15-16,21-22H,2-7,14H2,1H3,(H,30,34)/t16-,21+,22-/m1/s1
InChIKeyVHNOXWRZUNBGMD-URZJWIJPSA-N
MW482.54 g/mol
LogP2.61
Rot. Bonds5

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

(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide (PubChem CID 171628323) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide
PubChem CID171628323
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide
SMILESC[C@H](C(=O)N[C@@H]1CN(C(=O)c2cncc3cncn23)CC[C@H]1c1cc(F)cc(F)c1)N1CCCC1
InChIInChI=1S/C25H28F2N6O2/c1-16(31-5-2-3-6-31)24(34)30-22-14-32(7-4-21(22)17-8-18(26)10-19(27)9-17)25(35)23-13-28-11-20-12-29-15-33(20)23/h8-13,15-16,21-22H,2-7,14H2,1H3,(H,30,34)/t16-,21+,22-/m1/s1
InChIKeyVHNOXWRZUNBGMD-URZJWIJPSA-N
XLogP2.61
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide?
The IUPAC name of (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide (CID 171628323) is (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide?
The canonical SMILES for (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide is C[C@H](C(=O)N[C@@H]1CN(C(=O)c2cncc3cncn23)CC[C@H]1c1cc(F)cc(F)c1)N1CCCC1.
What is the InChIKey of (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide?
The InChIKey is VHNOXWRZUNBGMD-URZJWIJPSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-16(31-5-2-3-6-31)24(34)30-22-14-32(7-4-21(22)17-8-18(26)10-19(27)9-17)25(35)23-13-28-11-20-12-29-15-33(20)23/h8-13,15-16,21-22H,2-7,14H2,1H3,(H,30,34)/t16-,21+,22-/m1/s1.
What are the key properties of (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide?
(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide has a molecular weight of 482.54 g/mol, XLogP of 2.61, 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-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-2-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 171628323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).