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

C21H28F3N5O — CID 92630733

IUPACcyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)C3CCCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H28F3N5O/c1-12(2)25-18-17-14(21(22,23)24)11-15(26-19(17)28-27-18)16-9-6-10-29(16)20(30)13-7-4-3-5-8-13/h11-13,16H,3-10H2,1-2H3,(H2,25,26,27,28)/t16-/m0/s1
InChIKeyKRXIHNHGRWQJBI-INIZCTEOSA-N
MW423.48 g/mol
LogP5.04
Rot. Bonds4

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

cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone (PubChem CID 92630733) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone
PubChem CID92630733
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Namecyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)C3CCCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H28F3N5O/c1-12(2)25-18-17-14(21(22,23)24)11-15(26-19(17)28-27-18)16-9-6-10-29(16)20(30)13-7-4-3-5-8-13/h11-13,16H,3-10H2,1-2H3,(H2,25,26,27,28)/t16-/m0/s1
InChIKeyKRXIHNHGRWQJBI-INIZCTEOSA-N
XLogP5.04
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone (CID 92630733) is cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone is CC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)C3CCCCC3)cc(C(F)(F)F)c12.
What is the InChIKey of cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone?
The InChIKey is KRXIHNHGRWQJBI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-12(2)25-18-17-14(21(22,23)24)11-15(26-19(17)28-27-18)16-9-6-10-29(16)20(30)13-7-4-3-5-8-13/h11-13,16H,3-10H2,1-2H3,(H2,25,26,27,28)/t16-/m0/s1.
What are the key properties of cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone?
cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone has a molecular weight of 423.48 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92630733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).