[(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone

C29H23F2N5O — CID 59420989

IUPAC[(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F)N1CC[C@H](F)C1
InChIInChI=1S/C29H23F2N5O/c30-22-7-11-35(17-22)27(37)23-5-3-18(13-24(23)31)20-14-33-28-34-15-26(36(28)16-20)29(8-9-29)21-4-6-25-19(12-21)2-1-10-32-25/h1-6,10,12-16,22H,7-9,11,17H2/t22-/m0/s1
InChIKeyZEVXNAJWBIYVTN-QFIPXVFZSA-N
MW495.53 g/mol
LogP5.35
Rot. Bonds4

About [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone

[(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone (PubChem CID 59420989) has the molecular formula C29H23F2N5O and a molecular weight of 495.53 g/mol. Its IUPAC name is [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone
PubChem CID59420989
Molecular FormulaC29H23F2N5O
Molecular Weight495.53 g/mol
Exact Mass495.19
IUPAC Name[(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F)N1CC[C@H](F)C1
InChIInChI=1S/C29H23F2N5O/c30-22-7-11-35(17-22)27(37)23-5-3-18(13-24(23)31)20-14-33-28-34-15-26(36(28)16-20)29(8-9-29)21-4-6-25-19(12-21)2-1-10-32-25/h1-6,10,12-16,22H,7-9,11,17H2/t22-/m0/s1
InChIKeyZEVXNAJWBIYVTN-QFIPXVFZSA-N
XLogP5.35
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone?
The IUPAC name of [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone (CID 59420989) is [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone.
What is the SMILES notation for [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone?
The canonical SMILES for [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone is O=C(c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F)N1CC[C@H](F)C1.
What is the InChIKey of [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone?
The InChIKey is ZEVXNAJWBIYVTN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H23F2N5O/c30-22-7-11-35(17-22)27(37)23-5-3-18(13-24(23)31)20-14-33-28-34-15-26(36(28)16-20)29(8-9-29)21-4-6-25-19(12-21)2-1-10-32-25/h1-6,10,12-16,22H,7-9,11,17H2/t22-/m0/s1.
What are the key properties of [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone?
[(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone has a molecular weight of 495.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoropyrrolidin-1-yl]-[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone is sourced from PubChem (CID 59420989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).