[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride

C25H26ClF6N7O — CID 87869365

IUPAC[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCl.OC[C@@H]1CCCN1c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C25H25F6N7O.ClH/c26-24(27,28)15-5-6-20(33-13-15)35-21-17-7-11-37(22-18(25(29,30)31)4-1-9-32-22)12-8-19(17)34-23(36-21)38-10-2-3-16(38)14-39;/h1,4-6,9,13,16,39H,2-3,7-8,10-12,14H2,(H,33,34,35,36);1H/t16-;/m0./s1
InChIKeyWSWJVSQAVOJUGE-NTISSMGPSA-N
MW589.97 g/mol
LogP5.04
Rot. Bonds5

About [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride

[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 87869365) has the molecular formula C25H26ClF6N7O and a molecular weight of 589.97 g/mol. Its IUPAC name is [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID87869365
Molecular FormulaC25H26ClF6N7O
Molecular Weight589.97 g/mol
Exact Mass589.18
IUPAC Name[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCl.OC[C@@H]1CCCN1c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C25H25F6N7O.ClH/c26-24(27,28)15-5-6-20(33-13-15)35-21-17-7-11-37(22-18(25(29,30)31)4-1-9-32-22)12-8-19(17)34-23(36-21)38-10-2-3-16(38)14-39;/h1,4-6,9,13,16,39H,2-3,7-8,10-12,14H2,(H,33,34,35,36);1H/t16-;/m0./s1
InChIKeyWSWJVSQAVOJUGE-NTISSMGPSA-N
XLogP5.04
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.97
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride (CID 87869365) is [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride is Cl.OC[C@@H]1CCCN1c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is WSWJVSQAVOJUGE-NTISSMGPSA-N. The full InChI is InChI=1S/C25H25F6N7O.ClH/c26-24(27,28)15-5-6-20(33-13-15)35-21-17-7-11-37(22-18(25(29,30)31)4-1-9-32-22)12-8-19(17)34-23(36-21)38-10-2-3-16(38)14-39;/h1,4-6,9,13,16,39H,2-3,7-8,10-12,14H2,(H,33,34,35,36);1H/t16-;/m0./s1.
What are the key properties of [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 589.97 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 87869365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).