6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C26H23ClF3N7O — CID 165405661

IUPAC6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(c2cccnc2N)C2CC2)c1C(F)(F)F
InChIInChI=1S/C26H23ClF3N7O/c1-12-9-17(31)36-21(19(12)26(28,29)30)15-10-16-18-23(20(15)27)38-8-7-37(25(18)35-11-34-16)22(13-4-5-13)14-3-2-6-33-24(14)32/h2-3,6,9-11,13,22H,4-5,7-8H2,1H3,(H2,31,36)(H2,32,33)
InChIKeyMCQUFMUZBULERP-UHFFFAOYSA-N
MW541.97 g/mol
LogP5.58
Rot. Bonds4

About 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 165405661) has the molecular formula C26H23ClF3N7O and a molecular weight of 541.97 g/mol. Its IUPAC name is 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID165405661
Molecular FormulaC26H23ClF3N7O
Molecular Weight541.97 g/mol
Exact Mass541.16
IUPAC Name6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(c2cccnc2N)C2CC2)c1C(F)(F)F
InChIInChI=1S/C26H23ClF3N7O/c1-12-9-17(31)36-21(19(12)26(28,29)30)15-10-16-18-23(20(15)27)38-8-7-37(25(18)35-11-34-16)22(13-4-5-13)14-3-2-6-33-24(14)32/h2-3,6,9-11,13,22H,4-5,7-8H2,1H3,(H2,31,36)(H2,32,33)
InChIKeyMCQUFMUZBULERP-UHFFFAOYSA-N
XLogP5.58
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.97
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 165405661) is 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(c2cccnc2N)C2CC2)c1C(F)(F)F.
What is the InChIKey of 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is MCQUFMUZBULERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N7O/c1-12-9-17(31)36-21(19(12)26(28,29)30)15-10-16-18-23(20(15)27)38-8-7-37(25(18)35-11-34-16)22(13-4-5-13)14-3-2-6-33-24(14)32/h2-3,6,9-11,13,22H,4-5,7-8H2,1H3,(H2,31,36)(H2,32,33).
What are the key properties of 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 541.97 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 165405661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).