7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine

C27H35F3N8O — CID 156601030

IUPAC7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine
SMILESCc1cc(Nc2cc3nc(CN4CCOCC4)ccc3c(NC3C[C@H]4CCC[C@@H](C3)N4CC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C27H35F3N8O/c1-17-11-25(36-35-17)33-24-14-23-22(6-5-18(31-23)15-37-7-9-39-10-8-37)26(34-24)32-19-12-20-3-2-4-21(13-19)38(20)16-27(28,29)30/h5-6,11,14,19-21H,2-4,7-10,12-13,15-16H2,1H3,(H3,32,33,34,35,36)/t19?,20-,21+
InChIKeyUNTPIVQPYGUHPI-SEJPIABJSA-N
MW544.63 g/mol
LogP4.60
Rot. Bonds7

About 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine

7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine (PubChem CID 156601030) has the molecular formula C27H35F3N8O and a molecular weight of 544.63 g/mol. Its IUPAC name is 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine.

Molecular Properties

Compound Name7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine
PubChem CID156601030
Molecular FormulaC27H35F3N8O
Molecular Weight544.63 g/mol
Exact Mass544.29
IUPAC Name7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine
SMILESCc1cc(Nc2cc3nc(CN4CCOCC4)ccc3c(NC3C[C@H]4CCC[C@@H](C3)N4CC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C27H35F3N8O/c1-17-11-25(36-35-17)33-24-14-23-22(6-5-18(31-23)15-37-7-9-39-10-8-37)26(34-24)32-19-12-20-3-2-4-21(13-19)38(20)16-27(28,29)30/h5-6,11,14,19-21H,2-4,7-10,12-13,15-16H2,1H3,(H3,32,33,34,35,36)/t19?,20-,21+
InChIKeyUNTPIVQPYGUHPI-SEJPIABJSA-N
XLogP4.60
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine?
The IUPAC name of 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine (CID 156601030) is 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine.
What is the SMILES notation for 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine?
The canonical SMILES for 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine is Cc1cc(Nc2cc3nc(CN4CCOCC4)ccc3c(NC3C[C@H]4CCC[C@@H](C3)N4CC(F)(F)F)n2)n[nH]1.
What is the InChIKey of 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine?
The InChIKey is UNTPIVQPYGUHPI-SEJPIABJSA-N. The full InChI is InChI=1S/C27H35F3N8O/c1-17-11-25(36-35-17)33-24-14-23-22(6-5-18(31-23)15-37-7-9-39-10-8-37)26(34-24)32-19-12-20-3-2-4-21(13-19)38(20)16-27(28,29)30/h5-6,11,14,19-21H,2-4,7-10,12-13,15-16H2,1H3,(H3,32,33,34,35,36)/t19?,20-,21+.
What are the key properties of 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine?
7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine has a molecular weight of 544.63 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(5-methyl-1H-pyrazol-3-yl)-2-(morpholin-4-ylmethyl)-5-N-[(1R,5S)-9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine is sourced from PubChem (CID 156601030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).