1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea

C20H19ClF2N6O2 — CID 162355411

IUPAC1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
SMILESO=C(Nc1c(Cl)nn2ccc(N3C[C@H](O)C[C@@H]3c3cc(F)ccc3F)nc12)NC1CC1
InChIInChI=1S/C20H19ClF2N6O2/c21-18-17(26-20(31)24-11-2-3-11)19-25-16(5-6-29(19)27-18)28-9-12(30)8-15(28)13-7-10(22)1-4-14(13)23/h1,4-7,11-12,15,30H,2-3,8-9H2,(H2,24,26,31)/t12-,15-/m1/s1
InChIKeyDVVJPNMZDZKENI-IUODEOHRSA-N
MW448.86 g/mol
LogP3.26
Rot. Bonds4

About 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea

1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea (PubChem CID 162355411) has the molecular formula C20H19ClF2N6O2 and a molecular weight of 448.86 g/mol. Its IUPAC name is 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
PubChem CID162355411
Molecular FormulaC20H19ClF2N6O2
Molecular Weight448.86 g/mol
Exact Mass448.12
IUPAC Name1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
SMILESO=C(Nc1c(Cl)nn2ccc(N3C[C@H](O)C[C@@H]3c3cc(F)ccc3F)nc12)NC1CC1
InChIInChI=1S/C20H19ClF2N6O2/c21-18-17(26-20(31)24-11-2-3-11)19-25-16(5-6-29(19)27-18)28-9-12(30)8-15(28)13-7-10(22)1-4-14(13)23/h1,4-7,11-12,15,30H,2-3,8-9H2,(H2,24,26,31)/t12-,15-/m1/s1
InChIKeyDVVJPNMZDZKENI-IUODEOHRSA-N
XLogP3.26
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea?
The IUPAC name of 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea (CID 162355411) is 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea?
The canonical SMILES for 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea is O=C(Nc1c(Cl)nn2ccc(N3C[C@H](O)C[C@@H]3c3cc(F)ccc3F)nc12)NC1CC1.
What is the InChIKey of 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea?
The InChIKey is DVVJPNMZDZKENI-IUODEOHRSA-N. The full InChI is InChI=1S/C20H19ClF2N6O2/c21-18-17(26-20(31)24-11-2-3-11)19-25-16(5-6-29(19)27-18)28-9-12(30)8-15(28)13-7-10(22)1-4-14(13)23/h1,4-7,11-12,15,30H,2-3,8-9H2,(H2,24,26,31)/t12-,15-/m1/s1.
What are the key properties of 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea?
1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea has a molecular weight of 448.86 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea is sourced from PubChem (CID 162355411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).