1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

C20H27F3N6O — CID 92630664

IUPAC1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)CN3CCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H27F3N6O/c1-12(2)24-18-17-13(20(21,22)23)10-14(25-19(17)27-26-18)15-6-5-9-29(15)16(30)11-28-7-3-4-8-28/h10,12,15H,3-9,11H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1
InChIKeyKLHCQUKOTBGNKF-OAHLLOKOSA-N
MW424.47 g/mol
LogP3.56
Rot. Bonds5

About 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 92630664) has the molecular formula C20H27F3N6O and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID92630664
Molecular FormulaC20H27F3N6O
Molecular Weight424.47 g/mol
Exact Mass424.22
IUPAC Name1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)CN3CCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H27F3N6O/c1-12(2)24-18-17-13(20(21,22)23)10-14(25-19(17)27-26-18)15-6-5-9-29(15)16(30)11-28-7-3-4-8-28/h10,12,15H,3-9,11H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1
InChIKeyKLHCQUKOTBGNKF-OAHLLOKOSA-N
XLogP3.56
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 92630664) is 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is CC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)CN3CCCC3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is KLHCQUKOTBGNKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27F3N6O/c1-12(2)24-18-17-13(20(21,22)23)10-14(25-19(17)27-26-18)15-6-5-9-29(15)16(30)11-28-7-3-4-8-28/h10,12,15H,3-9,11H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 424.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 92630664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).