N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

C25H29F5N6O2 — CID 138715664

IUPACN-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(N1C[C@H](OC)[C@@H](F)C1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H29F5N6O2/c1-3-31-21-10-19-16(11-33-21)23(35-12-18(26)20(13-35)37-2)34-36(19)14-4-6-15(7-5-14)38-24-22(27)17(8-9-32-24)25(28,29)30/h8-11,14-15,18,20H,3-7,12-13H2,1-2H3,(H,31,33)/t14?,15?,18-,20-/m0/s1
InChIKeyQBQRMCAZZBIYEL-UIZVLNOTSA-N
MW540.54 g/mol
LogP5.15
Rot. Bonds7

About N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715664) has the molecular formula C25H29F5N6O2 and a molecular weight of 540.54 g/mol. Its IUPAC name is N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715664
Molecular FormulaC25H29F5N6O2
Molecular Weight540.54 g/mol
Exact Mass540.23
IUPAC NameN-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(N1C[C@H](OC)[C@@H](F)C1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H29F5N6O2/c1-3-31-21-10-19-16(11-33-21)23(35-12-18(26)20(13-35)37-2)34-36(19)14-4-6-15(7-5-14)38-24-22(27)17(8-9-32-24)25(28,29)30/h8-11,14-15,18,20H,3-7,12-13H2,1-2H3,(H,31,33)/t14?,15?,18-,20-/m0/s1
InChIKeyQBQRMCAZZBIYEL-UIZVLNOTSA-N
XLogP5.15
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715664) is N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(N1C[C@H](OC)[C@@H](F)C1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is QBQRMCAZZBIYEL-UIZVLNOTSA-N. The full InChI is InChI=1S/C25H29F5N6O2/c1-3-31-21-10-19-16(11-33-21)23(35-12-18(26)20(13-35)37-2)34-36(19)14-4-6-15(7-5-14)38-24-22(27)17(8-9-32-24)25(28,29)30/h8-11,14-15,18,20H,3-7,12-13H2,1-2H3,(H,31,33)/t14?,15?,18-,20-/m0/s1.
What are the key properties of N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 540.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).