1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea

C19H18Cl2F3N7O — CID 171401460

IUPAC1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1cnc(N2CCN(CC(F)(F)F)CC2)c(Cl)c1)Nc1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H18Cl2F3N7O/c20-11-5-13-15(9-26-16(13)25-7-11)29-18(32)28-12-6-14(21)17(27-8-12)31-3-1-30(2-4-31)10-19(22,23)24/h5-9H,1-4,10H2,(H,25,26)(H2,28,29,32)
InChIKeyKWNQIGPQMBXXLU-UHFFFAOYSA-N
MW488.30 g/mol
LogP4.59
Rot. Bonds4

About 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea

1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 171401460) has the molecular formula C19H18Cl2F3N7O and a molecular weight of 488.30 g/mol. Its IUPAC name is 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
PubChem CID171401460
Molecular FormulaC19H18Cl2F3N7O
Molecular Weight488.30 g/mol
Exact Mass487.09
IUPAC Name1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1cnc(N2CCN(CC(F)(F)F)CC2)c(Cl)c1)Nc1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H18Cl2F3N7O/c20-11-5-13-15(9-26-16(13)25-7-11)29-18(32)28-12-6-14(21)17(27-8-12)31-3-1-30(2-4-31)10-19(22,23)24/h5-9H,1-4,10H2,(H,25,26)(H2,28,29,32)
InChIKeyKWNQIGPQMBXXLU-UHFFFAOYSA-N
XLogP4.59
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea (CID 171401460) is 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea is O=C(Nc1cnc(N2CCN(CC(F)(F)F)CC2)c(Cl)c1)Nc1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is KWNQIGPQMBXXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N7O/c20-11-5-13-15(9-26-16(13)25-7-11)29-18(32)28-12-6-14(21)17(27-8-12)31-3-1-30(2-4-31)10-19(22,23)24/h5-9H,1-4,10H2,(H,25,26)(H2,28,29,32).
What are the key properties of 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea?
1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 488.30 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 171401460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).