N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine

C23H21F5N8 — CID 134440228

IUPACN-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
SMILESCc1cc(C(F)F)n(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)nc4)nn3CC3CC3)ncn2)n1
InChIInChI=1S/C23H21F5N8/c1-12-7-16(21(24)25)36(33-12)19-8-18(30-11-31-19)32-22-13(2)20(34-35(22)10-14-3-4-14)15-5-6-17(29-9-15)23(26,27)28/h5-9,11,14,21H,3-4,10H2,1-2H3,(H,30,31,32)
InChIKeyPTBPRCLGPLEFRT-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.65
Rot. Bonds7

About N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine

N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine (PubChem CID 134440228) has the molecular formula C23H21F5N8 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
PubChem CID134440228
Molecular FormulaC23H21F5N8
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC NameN-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
SMILESCc1cc(C(F)F)n(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)nc4)nn3CC3CC3)ncn2)n1
InChIInChI=1S/C23H21F5N8/c1-12-7-16(21(24)25)36(33-12)19-8-18(30-11-31-19)32-22-13(2)20(34-35(22)10-14-3-4-14)15-5-6-17(29-9-15)23(26,27)28/h5-9,11,14,21H,3-4,10H2,1-2H3,(H,30,31,32)
InChIKeyPTBPRCLGPLEFRT-UHFFFAOYSA-N
XLogP5.65
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine (CID 134440228) is N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine is Cc1cc(C(F)F)n(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)nc4)nn3CC3CC3)ncn2)n1.
What is the InChIKey of N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is PTBPRCLGPLEFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N8/c1-12-7-16(21(24)25)36(33-12)19-8-18(30-11-31-19)32-22-13(2)20(34-35(22)10-14-3-4-14)15-5-6-17(29-9-15)23(26,27)28/h5-9,11,14,21H,3-4,10H2,1-2H3,(H,30,31,32).
What are the key properties of N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 504.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).