3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide

C27H32F3N7O — CID 90279648

IUPAC3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide
SMILESCN1CCC(c2ccc3cc(N)c(C(=O)Nc4cnccc4N4C[C@H](N)C[C@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C27H32F3N7O/c1-36-8-5-16(6-9-36)17-2-3-18-10-21(32)25(34-22(18)11-17)26(38)35-23-13-33-7-4-24(23)37-14-19(27(28,29)30)12-20(31)15-37/h2-4,7,10-11,13,16,19-20H,5-6,8-9,12,14-15,31-32H2,1H3,(H,35,38)/t19-,20+/m0/s1
InChIKeyNIEIEBHINJTSNH-VQTJNVASSA-N
MW527.60 g/mol
LogP3.99
Rot. Bonds4

About 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide

3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide (PubChem CID 90279648) has the molecular formula C27H32F3N7O and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide
PubChem CID90279648
Molecular FormulaC27H32F3N7O
Molecular Weight527.60 g/mol
Exact Mass527.26
IUPAC Name3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide
SMILESCN1CCC(c2ccc3cc(N)c(C(=O)Nc4cnccc4N4C[C@H](N)C[C@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C27H32F3N7O/c1-36-8-5-16(6-9-36)17-2-3-18-10-21(32)25(34-22(18)11-17)26(38)35-23-13-33-7-4-24(23)37-14-19(27(28,29)30)12-20(31)15-37/h2-4,7,10-11,13,16,19-20H,5-6,8-9,12,14-15,31-32H2,1H3,(H,35,38)/t19-,20+/m0/s1
InChIKeyNIEIEBHINJTSNH-VQTJNVASSA-N
XLogP3.99
TPSA113.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide (CID 90279648) is 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide is CN1CCC(c2ccc3cc(N)c(C(=O)Nc4cnccc4N4C[C@H](N)C[C@H](C(F)(F)F)C4)nc3c2)CC1.
What is the InChIKey of 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide?
The InChIKey is NIEIEBHINJTSNH-VQTJNVASSA-N. The full InChI is InChI=1S/C27H32F3N7O/c1-36-8-5-16(6-9-36)17-2-3-18-10-21(32)25(34-22(18)11-17)26(38)35-23-13-33-7-4-24(23)37-14-19(27(28,29)30)12-20(31)15-37/h2-4,7,10-11,13,16,19-20H,5-6,8-9,12,14-15,31-32H2,1H3,(H,35,38)/t19-,20+/m0/s1.
What are the key properties of 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide?
3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide is sourced from PubChem (CID 90279648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).