N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide

C19H12F7N5O2 — CID 177049870

IUPACN-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
SMILESO=C(N[C@H]1CCn2nc(-c3cc(C(F)(F)F)ncc3F)cc21)c1ccnc(OC(F)(F)F)c1
InChIInChI=1S/C19H12F7N5O2/c20-11-8-28-15(18(21,22)23)6-10(11)13-7-14-12(2-4-31(14)30-13)29-17(32)9-1-3-27-16(5-9)33-19(24,25)26/h1,3,5-8,12H,2,4H2,(H,29,32)/t12-/m0/s1
InChIKeyMWIAWHMEVAJUIE-LBPRGKRZSA-N
MW475.32 g/mol
LogP4.27
Rot. Bonds4

About N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide

N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide (PubChem CID 177049870) has the molecular formula C19H12F7N5O2 and a molecular weight of 475.32 g/mol. Its IUPAC name is N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
PubChem CID177049870
Molecular FormulaC19H12F7N5O2
Molecular Weight475.32 g/mol
Exact Mass475.09
IUPAC NameN-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
SMILESO=C(N[C@H]1CCn2nc(-c3cc(C(F)(F)F)ncc3F)cc21)c1ccnc(OC(F)(F)F)c1
InChIInChI=1S/C19H12F7N5O2/c20-11-8-28-15(18(21,22)23)6-10(11)13-7-14-12(2-4-31(14)30-13)29-17(32)9-1-3-27-16(5-9)33-19(24,25)26/h1,3,5-8,12H,2,4H2,(H,29,32)/t12-/m0/s1
InChIKeyMWIAWHMEVAJUIE-LBPRGKRZSA-N
XLogP4.27
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The IUPAC name of N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide (CID 177049870) is N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide.
What is the SMILES notation for N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The canonical SMILES for N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide is O=C(N[C@H]1CCn2nc(-c3cc(C(F)(F)F)ncc3F)cc21)c1ccnc(OC(F)(F)F)c1.
What is the InChIKey of N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The InChIKey is MWIAWHMEVAJUIE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H12F7N5O2/c20-11-8-28-15(18(21,22)23)6-10(11)13-7-14-12(2-4-31(14)30-13)29-17(32)9-1-3-27-16(5-9)33-19(24,25)26/h1,3,5-8,12H,2,4H2,(H,29,32)/t12-/m0/s1.
What are the key properties of N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide has a molecular weight of 475.32 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide is sourced from PubChem (CID 177049870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).