(2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol

C23H22ClF3N4O3 — CID 54674209

IUPAC(2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C[C@H](O)CO
InChIInChI=1S/C23H22ClF3N4O3/c1-11(20-19(34-23(26)27)4-3-18(25)21(20)24)16-7-29-22-15(16)5-13(6-28-22)17-8-30-31(12(17)2)9-14(33)10-32/h3-8,11,14,23,32-33H,9-10H2,1-2H3,(H,28,29)/t11-,14-/m0/s1
InChIKeyYMUQNUWVVUCPPN-FZMZJTMJSA-N
MW494.90 g/mol
LogP4.63
Rot. Bonds8

About (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol

(2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol (PubChem CID 54674209) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol
PubChem CID54674209
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Name(2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C[C@H](O)CO
InChIInChI=1S/C23H22ClF3N4O3/c1-11(20-19(34-23(26)27)4-3-18(25)21(20)24)16-7-29-22-15(16)5-13(6-28-22)17-8-30-31(12(17)2)9-14(33)10-32/h3-8,11,14,23,32-33H,9-10H2,1-2H3,(H,28,29)/t11-,14-/m0/s1
InChIKeyYMUQNUWVVUCPPN-FZMZJTMJSA-N
XLogP4.63
TPSA96.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol (CID 54674209) is (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol is Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C[C@H](O)CO.
What is the InChIKey of (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol?
The InChIKey is YMUQNUWVVUCPPN-FZMZJTMJSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c1-11(20-19(34-23(26)27)4-3-18(25)21(20)24)16-7-29-22-15(16)5-13(6-28-22)17-8-30-31(12(17)2)9-14(33)10-32/h3-8,11,14,23,32-33H,9-10H2,1-2H3,(H,28,29)/t11-,14-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol?
(2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 494.90 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 54674209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).