N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide

C23H23F2N7OS — CID 46189103

IUPACN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESCC(C)Nc1nc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cs1
InChIInChI=1S/C23H23F2N7OS/c1-13(2)27-23-29-18(12-34-23)22(33)28-17-11-26-32-9-7-20(30-21(17)32)31-8-3-4-19(31)15-10-14(24)5-6-16(15)25/h5-7,9-13,19H,3-4,8H2,1-2H3,(H,27,29)(H,28,33)/t19-/m1/s1
InChIKeyPFOSIFILBDNBFJ-LJQANCHMSA-N
MW483.55 g/mol
LogP4.88
Rot. Bonds6

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 46189103) has the molecular formula C23H23F2N7OS and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID46189103
Molecular FormulaC23H23F2N7OS
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESCC(C)Nc1nc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cs1
InChIInChI=1S/C23H23F2N7OS/c1-13(2)27-23-29-18(12-34-23)22(33)28-17-11-26-32-9-7-20(30-21(17)32)31-8-3-4-19(31)15-10-14(24)5-6-16(15)25/h5-7,9-13,19H,3-4,8H2,1-2H3,(H,27,29)(H,28,33)/t19-/m1/s1
InChIKeyPFOSIFILBDNBFJ-LJQANCHMSA-N
XLogP4.88
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide (CID 46189103) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide is CC(C)Nc1nc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cs1.
What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is PFOSIFILBDNBFJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23F2N7OS/c1-13(2)27-23-29-18(12-34-23)22(33)28-17-11-26-32-9-7-20(30-21(17)32)31-8-3-4-19(31)15-10-14(24)5-6-16(15)25/h5-7,9-13,19H,3-4,8H2,1-2H3,(H,27,29)(H,28,33)/t19-/m1/s1.
What are the key properties of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide?
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(propan-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46189103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).