(3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C27H27F3N6O — CID 146480510

IUPAC(3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1cnn2c(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc(C(C)C)nc12
InChIInChI=1S/C27H27F3N6O/c1-13(2)20-11-22(36-26(32-20)14(3)12-31-36)27(37)35-16-6-5-7-21(35)24-17(10-16)25(34(4)33-24)15-8-18(28)23(30)19(29)9-15/h8-9,11-13,16,21H,5-7,10H2,1-4H3/t16-,21+/m0/s1
InChIKeyAYTVIBWMKNIZOS-HRAATJIYSA-N
MW508.55 g/mol
LogP5.27
Rot. Bonds3

About (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

(3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146480510) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146480510
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name(3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1cnn2c(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc(C(C)C)nc12
InChIInChI=1S/C27H27F3N6O/c1-13(2)20-11-22(36-26(32-20)14(3)12-31-36)27(37)35-16-6-5-7-21(35)24-17(10-16)25(34(4)33-24)15-8-18(28)23(30)19(29)9-15/h8-9,11-13,16,21H,5-7,10H2,1-4H3/t16-,21+/m0/s1
InChIKeyAYTVIBWMKNIZOS-HRAATJIYSA-N
XLogP5.27
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146480510) is (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cc1cnn2c(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc(C(C)C)nc12.
What is the InChIKey of (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is AYTVIBWMKNIZOS-HRAATJIYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-13(2)20-11-22(36-26(32-20)14(3)12-31-36)27(37)35-16-6-5-7-21(35)24-17(10-16)25(34(4)33-24)15-8-18(28)23(30)19(29)9-15/h8-9,11-13,16,21H,5-7,10H2,1-4H3/t16-,21+/m0/s1.
What are the key properties of (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 508.55 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146480510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).