3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide

C27H35F3N10O2 — CID 129270109

IUPAC3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6N(C)C(=O)CC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H35F3N10O2/c1-35-8-10-37(11-9-35)23(42)17-39-16-20(13-31-39)32-26-33-25-21(4-3-7-40(25)34-26)38-14-18-5-6-19(15-38)24(18)36(2)22(41)12-27(28,29)30/h3-4,7,13,16,18-19,24H,5-6,8-12,14-15,17H2,1-2H3,(H,32,34)/t18-,19+,24?
InChIKeyHGZHXZOGQDIGLR-QRQCMCJISA-N
MW588.64 g/mol
LogP2.07
Rot. Bonds7

About 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide

3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide (PubChem CID 129270109) has the molecular formula C27H35F3N10O2 and a molecular weight of 588.64 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide
PubChem CID129270109
Molecular FormulaC27H35F3N10O2
Molecular Weight588.64 g/mol
Exact Mass588.29
IUPAC Name3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6N(C)C(=O)CC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H35F3N10O2/c1-35-8-10-37(11-9-35)23(42)17-39-16-20(13-31-39)32-26-33-25-21(4-3-7-40(25)34-26)38-14-18-5-6-19(15-38)24(18)36(2)22(41)12-27(28,29)30/h3-4,7,13,16,18-19,24H,5-6,8-12,14-15,17H2,1-2H3,(H,32,34)/t18-,19+,24?
InChIKeyHGZHXZOGQDIGLR-QRQCMCJISA-N
XLogP2.07
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide (CID 129270109) is 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6N(C)C(=O)CC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide?
The InChIKey is HGZHXZOGQDIGLR-QRQCMCJISA-N. The full InChI is InChI=1S/C27H35F3N10O2/c1-35-8-10-37(11-9-35)23(42)17-39-16-20(13-31-39)32-26-33-25-21(4-3-7-40(25)34-26)38-14-18-5-6-19(15-38)24(18)36(2)22(41)12-27(28,29)30/h3-4,7,13,16,18-19,24H,5-6,8-12,14-15,17H2,1-2H3,(H,32,34)/t18-,19+,24?.
What are the key properties of 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide?
3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide has a molecular weight of 588.64 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-methyl-N-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]propanamide is sourced from PubChem (CID 129270109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).