[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone

C22H22F3N5O2 — CID 146612412

IUPAC[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
SMILESO=C(c1[nH]nc2nccc(N[C@@H]3CCC[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H22F3N5O2/c23-11-4-5-14(25)13(8-11)17-9-12(24)10-30(17)22(32)20-19-16(6-7-26-21(19)29-28-20)27-15-2-1-3-18(15)31/h4-8,12,15,17-18,31H,1-3,9-10H2,(H2,26,27,28,29)/t12-,15+,17+,18+/m0/s1
InChIKeyMECHAFKIIYJTBE-HZZDSMARSA-N
MW445.45 g/mol
LogP3.49
Rot. Bonds4

About [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone (PubChem CID 146612412) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
PubChem CID146612412
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
SMILESO=C(c1[nH]nc2nccc(N[C@@H]3CCC[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H22F3N5O2/c23-11-4-5-14(25)13(8-11)17-9-12(24)10-30(17)22(32)20-19-16(6-7-26-21(19)29-28-20)27-15-2-1-3-18(15)31/h4-8,12,15,17-18,31H,1-3,9-10H2,(H2,26,27,28,29)/t12-,15+,17+,18+/m0/s1
InChIKeyMECHAFKIIYJTBE-HZZDSMARSA-N
XLogP3.49
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?
The IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone (CID 146612412) is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone.
What is the SMILES notation for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?
The canonical SMILES for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone is O=C(c1[nH]nc2nccc(N[C@@H]3CCC[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?
The InChIKey is MECHAFKIIYJTBE-HZZDSMARSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-11-4-5-14(25)13(8-11)17-9-12(24)10-30(17)22(32)20-19-16(6-7-26-21(19)29-28-20)27-15-2-1-3-18(15)31/h4-8,12,15,17-18,31H,1-3,9-10H2,(H2,26,27,28,29)/t12-,15+,17+,18+/m0/s1.
What are the key properties of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone has a molecular weight of 445.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone is sourced from PubChem (CID 146612412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).