cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

C19H18F3N5O3 — CID 167374698

IUPACcis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1nc(C(F)F)nc(OC)c1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2n1C
InChIInChI=1S/C19H18F3N5O3/c1-27-11(14-18(29-2)25-16(15(21)22)26-19(14)30-3)4-8-5-13(23-7-12(8)27)24-17(28)9-6-10(9)20/h4-5,7,9-10,15H,6H2,1-3H3,(H,23,24,28)/t9-,10+/m1/s1
InChIKeyLRXORZBUGNBYNT-ZJUUUORDSA-N
MW421.38 g/mol
LogP3.28
Rot. Bonds6

About cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 167374698) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID167374698
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Namecis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1nc(C(F)F)nc(OC)c1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2n1C
InChIInChI=1S/C19H18F3N5O3/c1-27-11(14-18(29-2)25-16(15(21)22)26-19(14)30-3)4-8-5-13(23-7-12(8)27)24-17(28)9-6-10(9)20/h4-5,7,9-10,15H,6H2,1-3H3,(H,23,24,28)/t9-,10+/m1/s1
InChIKeyLRXORZBUGNBYNT-ZJUUUORDSA-N
XLogP3.28
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cis-(1S,2S)-N-[2-(3,5-dimethoxypyridazin-4-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 167023260
cis-(1S,2S)-N-[2-(4,6-dimethoxy-2-oxo-1H-pyrimidin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 163252441
2-fluoro-N-[2-(4-methoxy-6-methylpyrimidin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide
CID 163252731
N-[2-(4-ethyl-6-methoxy-2-methylpyrimidin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 170385168
N-[2-[4,6-dimethoxy-2-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 167374689
N-[2-(4,6-dimethoxypyrimidin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide;methanol
CID 163252783
2-fluoro-N-[2-(7-methoxy-1H-indazol-6-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide
CID 163252352
cis-(1S,2S)-2-fluoro-N-[2-(2-methoxy-3-pyridinyl)-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide
CID 167374690
N-[2-(4-cyclopropyloxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 163252255
cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide
CID 170233163
cis-(1S,2S)-2-fluoro-N-[2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163252292
cis-(1R,2R)-N-[2-(2-ethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 163252239

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 167374698) is cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is COc1nc(C(F)F)nc(OC)c1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2n1C.
What is the InChIKey of cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is LRXORZBUGNBYNT-ZJUUUORDSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-27-11(14-18(29-2)25-16(15(21)22)26-19(14)30-3)4-8-5-13(23-7-12(8)27)24-17(28)9-6-10(9)20/h4-5,7,9-10,15H,6H2,1-3H3,(H,23,24,28)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[2-[2-(difluoromethyl)-4,6-dimethoxypyrimidin-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 167374698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).