1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea

C30H20F3N7O2 — CID 137228118

IUPAC1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3c[nH]c4nccc-4c3)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C30H20F3N7O2/c31-30(32,33)22-5-8-25(20-2-1-10-34-14-20)26(13-22)40-28(41)39-23-16-37-29(38-17-23)42-24-6-3-18(4-7-24)21-12-19-9-11-35-27(19)36-15-21/h1-17H,(H,35,36)(H2,39,40,41)
InChIKeyDVMMNZKIWHSVNM-UHFFFAOYSA-N
MW567.53 g/mol
LogP7.49
Rot. Bonds6

About 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea

1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea (PubChem CID 137228118) has the molecular formula C30H20F3N7O2 and a molecular weight of 567.53 g/mol. Its IUPAC name is 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea
PubChem CID137228118
Molecular FormulaC30H20F3N7O2
Molecular Weight567.53 g/mol
Exact Mass567.16
IUPAC Name1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3c[nH]c4nccc-4c3)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C30H20F3N7O2/c31-30(32,33)22-5-8-25(20-2-1-10-34-14-20)26(13-22)40-28(41)39-23-16-37-29(38-17-23)42-24-6-3-18(4-7-24)21-12-19-9-11-35-27(19)36-15-21/h1-17H,(H,35,36)(H2,39,40,41)
InChIKeyDVMMNZKIWHSVNM-UHFFFAOYSA-N
XLogP7.49
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea (CID 137228118) is 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea is O=C(Nc1cnc(Oc2ccc(-c3c[nH]c4nccc-4c3)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1.
What is the InChIKey of 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea?
The InChIKey is DVMMNZKIWHSVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N7O2/c31-30(32,33)22-5-8-25(20-2-1-10-34-14-20)26(13-22)40-28(41)39-23-16-37-29(38-17-23)42-24-6-3-18(4-7-24)21-12-19-9-11-35-27(19)36-15-21/h1-17H,(H,35,36)(H2,39,40,41).
What are the key properties of 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea?
1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea has a molecular weight of 567.53 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 137228118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).