3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol

C23H20ClFN6O — CID 71166906

IUPAC3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol
SMILESOc1cc(Cl)cc(-c2nn([C@H]3CCNC3)cc2-c2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C23H20ClFN6O/c24-15-9-14(10-19(32)11-15)22-20(13-31(30-22)18-5-7-26-12-18)21-6-8-27-23(29-21)28-17-3-1-16(25)2-4-17/h1-4,6,8-11,13,18,26,32H,5,7,12H2,(H,27,28,29)/t18-/m0/s1
InChIKeyMULAHGALCNMHOS-SFHVURJKSA-N
MW450.91 g/mol
LogP4.78
Rot. Bonds5

About 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol

3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol (PubChem CID 71166906) has the molecular formula C23H20ClFN6O and a molecular weight of 450.91 g/mol. Its IUPAC name is 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol
PubChem CID71166906
Molecular FormulaC23H20ClFN6O
Molecular Weight450.91 g/mol
Exact Mass450.14
IUPAC Name3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol
SMILESOc1cc(Cl)cc(-c2nn([C@H]3CCNC3)cc2-c2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C23H20ClFN6O/c24-15-9-14(10-19(32)11-15)22-20(13-31(30-22)18-5-7-26-12-18)21-6-8-27-23(29-21)28-17-3-1-16(25)2-4-17/h1-4,6,8-11,13,18,26,32H,5,7,12H2,(H,27,28,29)/t18-/m0/s1
InChIKeyMULAHGALCNMHOS-SFHVURJKSA-N
XLogP4.78
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol?
The IUPAC name of 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol (CID 71166906) is 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol.
What is the SMILES notation for 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol?
The canonical SMILES for 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol is Oc1cc(Cl)cc(-c2nn([C@H]3CCNC3)cc2-c2ccnc(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol?
The InChIKey is MULAHGALCNMHOS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20ClFN6O/c24-15-9-14(10-19(32)11-15)22-20(13-31(30-22)18-5-7-26-12-18)21-6-8-27-23(29-21)28-17-3-1-16(25)2-4-17/h1-4,6,8-11,13,18,26,32H,5,7,12H2,(H,27,28,29)/t18-/m0/s1.
What are the key properties of 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol?
3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol has a molecular weight of 450.91 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol is sourced from PubChem (CID 71166906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).