About 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine
6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine (PubChem CID 134440827) has the molecular formula C23H21ClF3N7
and a molecular weight of 487.92 g/mol. Its IUPAC name is 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine |
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| PubChem CID | 134440827 |
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| Molecular Formula | C23H21ClF3N7 |
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| Molecular Weight | 487.92 g/mol |
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| Exact Mass | 487.15 |
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| IUPAC Name | 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine |
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| SMILES | Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC3CC3)ncn2)c(C(F)F)c1Cl |
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| InChI | InChI=1S/C23H21ClF3N7/c1-12-20(15-5-7-16(25)8-6-15)32-33(10-14-3-4-14)23(12)30-17-9-18(29-11-28-17)34-21(22(26)27)19(24)13(2)31-34/h5-9,11,14,22H,3-4,10H2,1-2H3,(H,28,29,30) |
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| InChIKey | LOQRETLBPHJGSI-UHFFFAOYSA-N |
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| XLogP | 6.03 |
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| TPSA | 73.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.92 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine (CID 134440827) is 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine is Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC3CC3)ncn2)c(C(F)F)c1Cl.
What is the InChIKey of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is LOQRETLBPHJGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N7/c1-12-20(15-5-7-16(25)8-6-15)32-33(10-14-3-4-14)23(12)30-17-9-18(29-11-28-17)34-21(22(26)27)19(24)13(2)31-34/h5-9,11,14,22H,3-4,10H2,1-2H3,(H,28,29,30).
What are the key properties of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine?
6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 487.92 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).